FMO DATABASE

FMODB ID: LN4Q9

Calculation Name: 3LAA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LAA

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JLD6

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	174
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1040148.368258
FMO2-HF: Nuclear repulsion	982426.526413
FMO2-HF: Total energy	-57721.841845
FMO2-MP2: Total energy	-57892.71358

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:5:SER)

Summations of interaction energy for fragment #1(A:5:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.251	-4.107	0.743	-2.019	-2.868	0.005

Interaction energy analysis for fragmet #1(A:5:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	SER	0	0.035	0.011	3.509	-3.697	-1.487	0.015	-1.051	-1.174	0.005
4	A	8	ILE	0	0.052	0.030	2.509	-3.143	-1.807	0.727	-0.692	-1.371	-0.001
5	A	9	SER	0	0.014	0.011	3.848	-0.657	-0.059	0.001	-0.276	-0.323	0.001
6	A	10	SER	0	-0.033	-0.005	5.970	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.041	0.013	7.650	-0.189	-0.189	0.000	0.000	0.000	0.000
8	A	12	THR	0	0.011	0.014	7.483	-0.161	-0.161	0.000	0.000	0.000	0.000
9	A	13	THR	0	-0.018	-0.021	9.865	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.014	-0.019	11.886	-0.114	-0.114	0.000	0.000	0.000	0.000
11	A	15	THR	0	-0.007	-0.011	12.543	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	16	THR	0	0.001	0.007	13.974	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.023	-0.006	16.198	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.013	0.033	17.554	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.047	0.028	18.687	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	20	ASN	0	0.016	-0.016	19.955	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.048	-0.042	21.657	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	22	THR	0	-0.013	-0.016	22.792	0.000	0.000	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.004	-0.002	24.735	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.031	-0.018	26.318	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.044	-0.019	27.838	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.026	0.006	28.173	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.069	0.054	30.881	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.005	-0.015	32.486	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	29	GLY	0	-0.012	-0.009	32.766	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.006	0.020	28.767	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.051	-0.031	26.240	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	32	TYR	0	0.021	0.020	16.380	0.018	0.018	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.767	-0.857	20.803	-0.107	-0.107	0.000	0.000	0.000	0.000
30	A	34	PRO	0	-0.048	-0.041	16.076	0.009	0.009	0.000	0.000	0.000	0.000
31	A	35	ALA	0	-0.060	-0.012	16.027	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.054	-0.062	17.499	0.001	0.001	0.000	0.000	0.000	0.000
33	A	37	GLY	0	-0.036	-0.007	18.460	0.022	0.022	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.028	-0.009	18.999	0.026	0.026	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.001	-0.009	22.806	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.008	0.008	25.089	0.001	0.001	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.000	-0.014	28.236	0.007	0.007	0.000	0.000	0.000	0.000
38	A	42	PRO	0	0.009	0.024	31.138	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.042	-0.032	33.353	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.055	-0.049	33.747	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	45	THR	0	-0.017	0.000	39.364	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	46	THR	0	0.033	0.037	43.043	0.002	0.002	0.000	0.000	0.000	0.000
43	A	47	TYR	0	-0.013	-0.033	45.745	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	48	ASN	0	0.035	0.020	49.177	0.004	0.004	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.011	-0.002	51.697	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	50	ASN	0	0.025	0.021	54.322	0.000	0.000	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.011	0.009	55.720	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.034	-0.013	51.481	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	53	THR	0	-0.021	-0.020	47.070	0.001	0.001	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.012	0.014	45.428	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	55	THR	0	0.012	-0.001	39.622	0.001	0.001	0.000	0.000	0.000	0.000
52	A	56	ASN	0	-0.033	-0.024	40.079	0.001	0.001	0.000	0.000	0.000	0.000
53	A	57	THR	0	0.048	0.019	35.172	0.001	0.001	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.013	0.004	34.471	0.004	0.004	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.068	0.022	34.106	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.012	0.009	36.762	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.048	0.030	38.707	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.002	0.002	39.925	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.005	-0.007	39.400	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.864	-0.926	42.839	0.047	0.047	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.033	-0.034	44.462	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.058	-0.021	43.870	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.065	-0.042	46.188	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.023	0.010	48.824	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.021	-0.010	49.364	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.029	0.043	51.009	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.025	0.012	48.512	0.000	0.000	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.887	0.943	50.197	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	73	TYR	0	-0.024	-0.033	52.072	0.000	0.000	0.000	0.000	0.000	0.000
70	A	74	PHE	0	0.017	0.027	54.139	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	HIS	1	0.815	0.887	52.167	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.047	0.031	56.316	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	77	ASN	0	-0.022	-0.012	56.743	0.001	0.001	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.030	-0.035	57.229	0.000	0.000	0.000	0.000	0.000	0.000
75	A	79	THR	0	0.041	0.024	55.165	0.000	0.000	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.961	-0.961	57.158	0.024	0.024	0.000	0.000	0.000	0.000
77	A	81	PRO	0	-0.020	-0.020	57.937	0.001	0.001	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.824	-0.911	54.618	0.035	0.035	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.124	-0.034	57.482	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.009	-0.012	58.279	0.002	0.002	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.005	-0.009	59.432	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.008	-0.012	59.906	0.001	0.001	0.000	0.000	0.000	0.000
83	A	87	GLY	0	-0.031	0.011	62.118	0.001	0.001	0.000	0.000	0.000	0.000
84	A	88	THR	0	-0.005	-0.040	62.735	0.001	0.001	0.000	0.000	0.000	0.000
85	A	89	ASN	0	-0.070	-0.043	61.268	0.000	0.000	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.014	-0.002	62.337	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.025	-0.008	60.331	0.001	0.001	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.001	0.003	60.535	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	93	ILE	0	0.005	0.002	59.455	0.001	0.001	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.036	0.002	59.822	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	PRO	0	0.048	0.030	60.257	0.001	0.001	0.000	0.000	0.000	0.000
92	A	96	ASN	0	0.010	-0.021	61.212	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.021	0.023	62.693	0.000	0.000	0.000	0.000	0.000	0.000
94	A	98	VAL	0	0.008	-0.015	62.887	0.002	0.002	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.010	-0.010	63.875	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	100	ASN	0	0.016	-0.008	64.521	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.024	0.009	66.576	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	ASP	-1	-0.792	-0.871	66.758	0.033	0.033	0.000	0.000	0.000	0.000
99	A	103	TYR	0	-0.018	-0.011	65.493	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.029	-0.014	66.677	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	105	VAL	0	-0.022	-0.013	64.568	0.001	0.001	0.000	0.000	0.000	0.000
102	A	106	ALA	0	-0.011	0.020	65.229	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	107	ILE	0	-0.008	-0.007	63.775	0.001	0.001	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.013	0.000	64.588	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.021	-0.016	64.630	0.001	0.001	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.041	0.024	65.365	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.066	-0.005	66.936	0.000	0.000	0.000	0.000	0.000	0.000
108	A	112	THR	0	0.028	0.013	67.341	0.001	0.001	0.000	0.000	0.000	0.000
109	A	113	THR	0	0.031	0.016	68.412	0.000	0.000	0.000	0.000	0.000	0.000
110	A	114	SER	0	-0.017	-0.014	70.855	0.000	0.000	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.013	-0.001	73.901	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.032	0.017	75.125	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	VAL	0	-0.001	-0.002	76.769	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	PRO	0	-0.024	-0.012	80.040	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.009	0.011	81.909	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	ALA	0	0.018	0.001	84.746	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	SER	0	-0.014	-0.015	87.064	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	ALA	0	-0.021	-0.005	89.572	0.000	0.000	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.024	0.020	91.579	0.000	0.000	0.000	0.000	0.000	0.000
120	A	124	VAL	0	0.014	0.014	94.692	0.000	0.000	0.000	0.000	0.000	0.000
121	A	125	GLY	0	0.015	0.007	96.668	0.000	0.000	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.024	-0.026	100.028	0.000	0.000	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.027	0.001	98.949	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.018	-0.016	96.036	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.004	-0.001	92.826	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.058	0.014	91.556	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	GLY	0	-0.033	-0.009	89.727	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.035	-0.009	85.617	0.000	0.000	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.025	0.021	82.539	0.000	0.000	0.000	0.000	0.000	0.000
130	A	134	GLY	0	-0.008	-0.013	79.803	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	SER	0	0.003	0.004	80.561	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	ALA	0	-0.035	-0.018	79.281	0.000	0.000	0.000	0.000	0.000	0.000
133	A	137	PRO	0	-0.024	-0.001	76.007	0.000	0.000	0.000	0.000	0.000	0.000
134	A	138	ILE	0	0.013	0.002	69.626	0.000	0.000	0.000	0.000	0.000	0.000
135	A	139	GLY	0	0.036	0.021	71.319	0.001	0.001	0.000	0.000	0.000	0.000
136	A	140	VAL	0	-0.051	-0.021	71.055	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	141	PHE	0	0.019	0.002	66.949	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	SER	0	-0.029	-0.021	69.783	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	143	VAL	0	0.043	0.007	69.256	0.000	0.000	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.017	-0.004	70.773	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	145	ALA	0	0.001	0.018	71.523	0.001	0.001	0.000	0.000	0.000	0.000
142	A	146	PRO	0	0.026	0.010	73.455	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	147	GLY	0	-0.054	-0.017	76.310	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	ALA	0	-0.036	-0.018	72.853	0.000	0.000	0.000	0.000	0.000	0.000
145	A	149	GLU	-1	-0.843	-0.911	73.497	0.017	0.017	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.831	0.900	68.558	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	151	GLN	0	-0.017	-0.006	74.337	0.000	0.000	0.000	0.000	0.000	0.000
148	A	152	ILE	0	0.016	0.008	73.314	0.000	0.000	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.009	-0.013	73.503	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.044	-0.029	72.499	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	VAL	0	0.031	0.035	74.500	0.000	0.000	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.015	0.009	76.262	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	157	ALA	0	-0.024	-0.016	78.064	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	GLY	0	0.047	0.034	80.515	0.000	0.000	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.807	0.853	79.059	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	160	ILE	0	0.023	0.027	83.517	0.000	0.000	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.017	-0.026	85.602	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.050	0.020	86.738	0.000	0.000	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.004	0.003	83.750	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	SER	0	-0.084	-0.040	82.180	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	THR	0	0.054	0.019	77.594	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.821	-0.847	78.090	0.014	0.014	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.011	0.006	77.503	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	VAL	0	0.027	0.012	79.379	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	ASN	0	0.016	0.016	80.558	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.049	0.005	82.336	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	SER	0	-0.045	-0.036	84.532	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	GLN	0	0.049	0.013	83.536	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	LEU	0	0.033	0.023	87.080	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.001	0.005	88.748	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	ALA	0	-0.003	0.002	90.312	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.059	-0.041	90.933	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	ASN	0	-0.074	-0.036	92.401	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.048	-0.004	94.440	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:SER)