FMO DATABASE

FMODB ID: 3JRKL

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	OptH
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	-1040145.901088
FMO2-HF: Nuclear repulsion	982424.163027
FMO2-HF: Total energy	-57721.738061
FMO2-MP2: Total energy	-57892.622456

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.
-8.875	-4.946	0.757	-1.953	-2.733	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 : 0.030 / q_NPA : 0.010

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	0.030	0.010	3.491	-4.414	-2.112	0.019	-1.110	-1.212	0.005
4	A	8	ILE	0	0.056	0.034	2.588	-2.975	-1.791	0.738	-0.652	-1.269	-0.001
5	A	9	SER	0	0.021	0.022	4.000	-0.546	-0.103	0.000	-0.191	-0.252	0.001
6	A	10	SER	0	-0.031	-0.011	5.961	-0.150	-0.150	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.038	0.014	7.585	-0.208	-0.208	0.000	0.000	0.000	0.000
8	A	12	THR	0	0.004	0.003	7.473	-0.178	-0.178	0.000	0.000	0.000	0.000
9	A	13	THR	0	-0.013	-0.010	9.951	-0.092	-0.092	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.012	-0.018	11.893	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	15	THR	0	-0.005	-0.009	12.614	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	16	THR	0	0.018	0.018	14.197	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.023	-0.006	16.194	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.002	0.021	17.554	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.050	0.023	18.685	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	20	ASN	0	0.023	-0.013	20.072	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.062	-0.043	21.718	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	22	THR	0	0.001	0.000	22.878	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.006	-0.004	24.733	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.034	-0.019	26.312	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.043	-0.020	27.835	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.028	0.003	28.132	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.068	0.052	30.872	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.003	-0.021	32.481	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	29	GLY	0	-0.016	-0.011	32.757	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.024	0.037	28.721	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.028	-0.011	26.195	0.002	0.002	0.000	0.000	0.000	0.000
28	A	32	TYR	0	0.010	0.017	16.449	0.013	0.013	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.836	-0.915	20.769	-0.100	-0.100	0.000	0.000	0.000	0.000
30	A	34	PRO	0	-0.029	-0.033	16.129	0.008	0.008	0.000	0.000	0.000	0.000
31	A	35	ALA	0	-0.047	-0.008	16.018	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.037	-0.021	17.490	0.000	0.000	0.000	0.000	0.000	0.000
33	A	37	GLY	0	-0.018	-0.001	18.457	0.019	0.019	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.026	-0.011	18.995	0.025	0.025	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.005	-0.010	22.802	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.049	-0.022	25.085	0.002	0.002	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.012	-0.011	28.230	0.007	0.007	0.000	0.000	0.000	0.000
38	A	42	PRO	0	0.012	0.027	31.105	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.027	-0.026	33.349	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.062	-0.047	33.742	0.000	0.000	0.000	0.000	0.000	0.000
41	A	45	THR	0	-0.021	-0.003	39.361	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	46	THR	0	0.031	0.032	43.039	0.003	0.003	0.000	0.000	0.000	0.000
43	A	47	TYR	0	-0.021	-0.033	45.743	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	48	ASN	0	0.038	0.022	49.280	0.004	0.004	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.007	-0.005	51.696	0.000	0.000	0.000	0.000	0.000	0.000
46	A	50	ASN	0	0.027	0.026	54.366	0.000	0.000	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.009	0.007	55.724	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.032	-0.012	51.402	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	53	THR	0	-0.024	-0.023	47.121	0.001	0.001	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.019	0.018	45.354	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	55	THR	0	0.010	0.000	39.726	0.001	0.001	0.000	0.000	0.000	0.000
52	A	56	ASN	0	-0.033	-0.020	39.953	0.001	0.001	0.000	0.000	0.000	0.000
53	A	57	THR	0	0.048	0.018	35.121	0.001	0.001	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.021	0.011	34.470	0.004	0.004	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.065	0.018	34.072	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.009	0.007	36.764	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.048	0.029	38.710	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.006	-0.001	39.926	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.002	-0.011	39.408	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.869	-0.934	42.841	0.047	0.047	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.041	-0.045	44.228	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.070	-0.023	43.979	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.028	-0.023	46.504	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.024	0.012	48.827	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.012	0.002	49.140	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.030	0.048	51.012	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.028	0.015	48.529	0.000	0.000	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.910	0.951	50.200	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	73	TYR	0	-0.032	-0.039	52.069	0.001	0.001	0.000	0.000	0.000	0.000
70	A	74	PHE	0	0.013	0.025	54.205	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	HIS	1	0.805	0.871	52.146	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.048	0.029	56.317	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	77	ASN	0	-0.024	-0.013	56.744	0.001	0.001	0.000	0.000	0.000	0.000
74	A	78	SER	0	0.006	-0.015	57.232	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	79	THR	0	-0.001	0.005	55.206	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.927	-0.951	57.162	0.025	0.025	0.000	0.000	0.000	0.000
77	A	81	PRO	0	-0.054	-0.036	57.942	0.001	0.001	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.847	-0.923	54.801	0.036	0.036	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.124	-0.047	57.488	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.023	0.007	58.285	0.002	0.002	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.015	-0.017	59.436	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.008	-0.011	59.913	0.001	0.001	0.000	0.000	0.000	0.000
83	A	87	GLY	0	-0.019	0.017	62.126	0.001	0.001	0.000	0.000	0.000	0.000
84	A	88	THR	0	0.015	-0.014	62.734	0.002	0.002	0.000	0.000	0.000	0.000
85	A	89	ASN	0	-0.063	-0.038	61.242	0.000	0.000	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.027	-0.010	62.342	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.020	-0.001	60.412	0.001	0.001	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.021	0.011	60.541	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	93	ILE	0	-0.006	0.001	59.628	0.001	0.001	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.035	0.000	59.827	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	PRO	0	0.033	0.022	60.286	0.001	0.001	0.000	0.000	0.000	0.000
92	A	96	ASN	0	0.037	-0.002	61.217	0.000	0.000	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.026	0.019	62.702	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	98	VAL	0	0.006	-0.012	62.893	0.002	0.002	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.009	-0.014	63.861	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	100	ASN	0	0.012	-0.011	64.527	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.028	0.006	66.583	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	ASP	-1	-0.801	-0.890	66.763	0.034	0.034	0.000	0.000	0.000	0.000
99	A	103	TYR	0	-0.030	-0.020	65.584	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.023	-0.008	66.692	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	105	VAL	0	-0.026	-0.014	64.592	0.001	0.001	0.000	0.000	0.000	0.000
102	A	106	ALA	0	-0.001	0.021	65.231	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	107	ILE	0	-0.013	-0.006	63.830	0.001	0.001	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.010	-0.004	64.600	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.030	-0.019	64.676	0.001	0.001	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.051	0.026	65.369	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.063	-0.004	66.942	0.000	0.000	0.000	0.000	0.000	0.000
108	A	112	THR	0	0.023	0.015	67.346	0.001	0.001	0.000	0.000	0.000	0.000
109	A	113	THR	0	0.035	0.016	68.273	0.000	0.000	0.000	0.000	0.000	0.000
110	A	114	SER	0	-0.016	-0.014	70.861	0.000	0.000	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.018	0.001	73.908	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.030	0.015	75.147	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	VAL	0	-0.003	-0.001	76.775	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	PRO	0	-0.023	-0.013	80.023	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.017	0.019	81.913	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	ALA	0	0.021	-0.002	84.749	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	SER	0	-0.065	-0.037	87.067	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.024	0.013	89.575	0.000	0.000	0.000	0.000	0.000	0.000
119	A	123	SER	0	-0.023	-0.011	91.583	0.000	0.000	0.000	0.000	0.000	0.000
120	A	124	VAL	0	0.016	0.009	94.591	0.000	0.000	0.000	0.000	0.000	0.000
121	A	125	GLY	0	0.010	0.000	96.810	0.000	0.000	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.003	-0.006	100.317	0.000	0.000	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.028	-0.005	98.738	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	THR	0	0.005	0.014	95.995	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.010	0.000	92.710	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.053	0.009	91.557	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	GLY	0	-0.035	-0.008	89.729	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.027	-0.004	85.522	0.000	0.000	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.024	0.017	82.542	0.000	0.000	0.000	0.000	0.000	0.000
130	A	134	GLY	0	-0.007	-0.013	79.805	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	SER	0	-0.016	-0.001	80.563	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	ALA	0	-0.020	-0.013	79.195	0.000	0.000	0.000	0.000	0.000	0.000
133	A	137	PRO	0	-0.025	0.000	76.041	0.000	0.000	0.000	0.000	0.000	0.000
134	A	138	ILE	0	0.013	0.003	69.495	0.000	0.000	0.000	0.000	0.000	0.000
135	A	139	GLY	0	0.033	0.018	71.324	0.001	0.001	0.000	0.000	0.000	0.000
136	A	140	VAL	0	-0.049	-0.019	71.082	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	141	PHE	0	0.021	0.002	66.998	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	SER	0	-0.038	-0.026	69.787	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	143	VAL	0	0.043	0.009	69.259	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.022	-0.002	70.775	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	145	ALA	0	0.001	0.019	71.554	0.001	0.001	0.000	0.000	0.000	0.000
142	A	146	PRO	0	0.023	0.007	73.459	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	147	GLY	0	-0.036	-0.005	76.315	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	ALA	0	-0.034	-0.016	72.851	0.000	0.000	0.000	0.000	0.000	0.000
145	A	149	GLU	-1	-0.862	-0.924	73.501	0.018	0.018	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.831	0.900	68.541	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	151	GLN	0	-0.014	-0.002	74.339	0.000	0.000	0.000	0.000	0.000	0.000
148	A	152	ILE	0	0.020	0.010	73.431	0.000	0.000	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.021	-0.019	73.375	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.041	-0.028	72.571	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	VAL	0	0.034	0.037	74.497	0.000	0.000	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.014	0.008	76.263	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	157	ALA	0	-0.027	-0.017	78.061	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	GLY	0	0.052	0.037	80.512	0.000	0.000	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.825	0.884	79.256	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	160	ILE	0	0.018	0.025	83.515	0.000	0.000	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.018	-0.025	85.414	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.056	0.020	86.737	0.000	0.000	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.002	0.002	83.687	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	SER	0	-0.099	-0.045	82.171	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	THR	0	0.056	0.022	77.664	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.821	-0.870	78.090	0.015	0.015	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.008	0.003	77.536	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	VAL	0	0.027	0.012	79.379	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	ASN	0	0.014	0.011	80.572	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.047	0.001	82.335	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	SER	0	-0.050	-0.031	84.533	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	GLN	0	0.053	0.011	83.597	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	LEU	0	0.032	0.018	87.079	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	TYR	0	-0.008	-0.003	88.746	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.002	-0.004	90.310	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.074	-0.040	91.221	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	ASN	0	-0.051	-0.022	92.365	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.049	0.001	94.566	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)