FMO DATABASE

FMODB ID: 989L2

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1039281.621815
FMO2-HF: Nuclear repulsion	981559.734387
FMO2-HF: Total energy	-57721.887428
FMO2-MP2: Total energy	-57892.726876

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.
-9.522	-4.905	0.6	-2.11	-3.108	0.008

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 : 0.066 / q_NPA : 0.026

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	0.031	0.011	3.349	-2.781	-0.795	0.022	-0.924	-1.085	0.004
4	A	8	ILE	0	0.061	0.036	2.682	-4.208	-2.284	0.577	-0.848	-1.653	0.003
5	A	9	SER	0	0.018	0.012	3.792	-1.370	-0.663	0.001	-0.338	-0.370	0.001
6	A	10	SER	0	-0.010	0.007	5.884	-0.175	-0.175	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.035	0.015	7.419	-0.228	-0.228	0.000	0.000	0.000	0.000
8	A	12	THR	0	0.013	0.008	7.372	-0.254	-0.254	0.000	0.000	0.000	0.000
9	A	13	THR	0	-0.025	-0.020	9.700	-0.154	-0.154	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.019	-0.025	11.837	-0.160	-0.160	0.000	0.000	0.000	0.000
11	A	15	THR	0	-0.004	-0.003	12.509	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	16	THR	0	-0.003	0.001	13.585	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.034	-0.017	15.858	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.012	0.029	17.447	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.038	0.033	18.505	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	20	ASN	0	0.018	-0.007	19.193	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.043	-0.038	21.424	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	22	THR	0	-0.013	-0.020	22.612	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.002	-0.001	24.395	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.026	-0.019	26.002	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.043	-0.019	27.528	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.023	0.006	27.751	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.064	0.051	30.438	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.007	-0.019	32.314	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.012	0.001	32.874	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.036	0.001	28.479	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.055	-0.035	26.157	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	32	TYR	0	0.039	0.008	16.155	0.025	0.025	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.775	-0.855	20.354	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	34	PRO	0	-0.041	-0.037	15.629	0.019	0.019	0.000	0.000	0.000	0.000
31	A	35	ALA	0	-0.055	-0.013	15.552	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.062	-0.063	17.349	0.006	0.006	0.000	0.000	0.000	0.000
33	A	37	GLY	0	-0.026	-0.003	18.083	0.029	0.029	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.028	-0.004	18.537	0.019	0.019	0.000	0.000	0.000	0.000
35	A	39	ILE	0	0.004	-0.014	22.383	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.025	0.008	24.911	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.014	-0.007	28.154	0.006	0.006	0.000	0.000	0.000	0.000
38	A	42	PRO	0	-0.001	0.020	30.986	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.034	-0.043	33.331	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.038	-0.027	33.380	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	45	THR	0	-0.017	0.003	39.097	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	46	THR	0	0.000	0.015	42.719	0.002	0.002	0.000	0.000	0.000	0.000
43	A	47	TYR	0	0.014	-0.023	45.684	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	48	ASN	0	0.015	0.005	49.314	0.004	0.004	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.011	-0.009	51.654	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	50	ASN	0	0.007	0.021	54.438	0.000	0.000	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.006	0.009	55.642	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.040	-0.020	51.742	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	53	THR	0	-0.016	-0.017	47.095	0.001	0.001	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.016	0.019	45.345	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	55	THR	0	0.008	0.001	39.389	0.001	0.001	0.000	0.000	0.000	0.000
52	A	56	ASN	0	-0.029	-0.022	39.931	0.000	0.000	0.000	0.000	0.000	0.000
53	A	57	THR	0	0.023	0.010	34.895	0.002	0.002	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.009	0.000	34.238	0.006	0.006	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.067	0.025	34.116	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.013	0.014	36.687	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.067	0.037	38.596	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.003	-0.008	39.732	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.007	0.003	39.569	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.870	-0.927	42.334	0.068	0.068	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.036	-0.029	44.316	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.033	-0.021	43.733	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.076	-0.046	46.125	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.011	0.011	48.702	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.007	-0.006	49.461	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.007	0.027	50.777	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.002	-0.007	48.262	0.001	0.001	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.888	0.943	50.047	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	73	TYR	0	-0.009	-0.023	51.844	0.000	0.000	0.000	0.000	0.000	0.000
70	A	74	PHE	0	0.013	0.028	54.007	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	75	HIS	1	0.847	0.920	52.111	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.061	0.026	56.234	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	77	ASN	0	-0.038	-0.015	56.980	0.001	0.001	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.067	-0.065	57.290	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	79	THR	0	0.018	0.009	55.389	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.884	-0.898	57.233	0.035	0.035	0.000	0.000	0.000	0.000
77	A	81	PRO	0	-0.014	-0.019	57.919	0.001	0.001	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.792	-0.877	54.809	0.046	0.046	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.131	-0.064	57.431	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.007	-0.010	58.555	0.002	0.002	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.018	-0.003	59.485	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.025	-0.032	59.933	0.002	0.002	0.000	0.000	0.000	0.000
83	A	87	GLY	0	-0.002	0.028	62.216	0.000	0.000	0.000	0.000	0.000	0.000
84	A	88	THR	0	-0.025	-0.049	63.054	0.002	0.002	0.000	0.000	0.000	0.000
85	A	89	ASN	0	-0.068	-0.043	61.277	0.000	0.000	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.024	-0.019	62.364	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.022	-0.010	60.368	0.002	0.002	0.000	0.000	0.000	0.000
88	A	92	ALA	0	-0.002	0.002	60.745	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	93	ILE	0	-0.016	-0.009	59.673	0.001	0.001	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.045	0.005	60.363	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	95	PRO	0	0.040	0.035	60.004	0.001	0.001	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.007	-0.032	61.150	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.031	0.019	62.680	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	98	VAL	0	0.000	-0.017	63.002	0.002	0.002	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.002	-0.015	63.649	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	100	ASN	0	0.052	0.012	64.515	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.007	0.017	66.329	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	ASP	-1	-0.783	-0.856	66.778	0.038	0.038	0.000	0.000	0.000	0.000
99	A	103	TYR	0	-0.026	-0.004	65.804	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.029	-0.018	66.902	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	105	VAL	0	-0.032	-0.017	64.786	0.001	0.001	0.000	0.000	0.000	0.000
102	A	106	ALA	0	-0.001	0.013	65.357	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	107	ILE	0	-0.021	-0.006	63.869	0.001	0.001	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.031	0.009	64.477	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.007	-0.017	64.372	0.001	0.001	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.037	0.021	65.338	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.058	0.006	66.805	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	112	THR	0	0.010	-0.002	67.373	0.001	0.001	0.000	0.000	0.000	0.000
109	A	113	THR	0	0.023	0.034	68.135	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	114	SER	0	-0.047	-0.039	70.583	0.000	0.000	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.012	0.005	73.740	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.030	0.021	74.960	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	VAL	0	-0.001	-0.005	76.706	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	PRO	0	-0.015	-0.008	79.976	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	VAL	0	-0.008	0.005	82.066	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	ALA	0	0.034	0.008	85.014	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	SER	0	-0.013	-0.023	87.185	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	122	ALA	0	-0.026	-0.002	89.544	0.000	0.000	0.000	0.000	0.000	0.000
119	A	123	SER	0	-0.030	-0.029	91.525	0.000	0.000	0.000	0.000	0.000	0.000
120	A	124	VAL	0	0.030	0.016	94.401	0.000	0.000	0.000	0.000	0.000	0.000
121	A	125	GLY	0	0.021	0.015	96.888	0.000	0.000	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.017	-0.021	100.335	0.000	0.000	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.033	-0.003	98.895	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	THR	0	0.005	0.008	96.266	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.028	0.014	92.866	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.041	0.002	90.921	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	GLY	0	-0.033	0.008	89.643	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.040	-0.009	85.521	0.000	0.000	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.055	0.032	82.265	0.001	0.001	0.000	0.000	0.000	0.000
130	A	134	GLY	0	0.000	-0.014	79.407	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	SER	0	-0.033	-0.012	79.990	0.001	0.001	0.000	0.000	0.000	0.000
132	A	136	ALA	0	-0.026	-0.012	79.524	0.000	0.000	0.000	0.000	0.000	0.000
133	A	137	PRO	0	-0.022	0.002	76.012	0.000	0.000	0.000	0.000	0.000	0.000
134	A	138	ILE	0	0.007	-0.006	69.797	0.000	0.000	0.000	0.000	0.000	0.000
135	A	139	GLY	0	0.039	0.027	71.218	0.001	0.001	0.000	0.000	0.000	0.000
136	A	140	VAL	0	-0.045	-0.025	71.304	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	141	PHE	0	0.015	-0.002	67.009	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	SER	0	-0.026	-0.018	69.900	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	143	VAL	0	0.045	0.008	69.207	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.019	0.009	70.731	0.000	0.000	0.000	0.000	0.000	0.000
141	A	145	ALA	0	0.014	0.023	71.665	0.001	0.001	0.000	0.000	0.000	0.000
142	A	146	PRO	0	0.016	-0.007	73.544	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	147	GLY	0	-0.034	-0.008	76.709	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	ALA	0	-0.041	-0.018	72.676	0.000	0.000	0.000	0.000	0.000	0.000
145	A	149	GLU	-1	-0.853	-0.912	73.274	0.023	0.023	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.827	0.887	68.297	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	151	GLN	0	-0.023	-0.007	74.444	0.000	0.000	0.000	0.000	0.000	0.000
148	A	152	ILE	0	0.030	0.018	73.204	0.000	0.000	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.004	-0.006	73.640	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.039	-0.033	72.291	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	VAL	0	0.007	0.023	74.923	0.000	0.000	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.039	0.020	76.193	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	157	ALA	0	-0.023	-0.013	78.000	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	GLY	0	0.047	0.038	80.154	0.000	0.000	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.799	0.861	78.967	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	160	ILE	0	0.016	0.018	83.327	0.000	0.000	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.004	-0.014	86.078	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.050	0.020	86.535	0.000	0.000	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.012	0.015	83.808	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	SER	0	-0.081	-0.049	82.200	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	THR	0	0.030	-0.003	77.600	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.791	-0.836	77.905	0.019	0.019	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.011	0.000	77.238	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	VAL	0	0.001	0.012	79.068	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	ASN	0	0.024	0.014	80.542	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.039	0.003	82.318	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	SER	0	-0.045	-0.031	84.443	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	172	GLN	0	0.051	0.011	83.481	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	LEU	0	0.028	0.032	86.869	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.017	0.012	88.640	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	ALA	0	-0.004	0.003	90.173	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.069	-0.057	90.568	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	ASN	0	-0.067	-0.028	92.178	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.066	-0.024	94.167	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)