FMO DATABASE

FMODB ID: ZV6JN

Calculation Name: 3GT7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GT7

Chain ID: A

ChEMBL ID:

UniProt ID: Q2LQE8

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	138
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1248744.908143
FMO2-HF: Nuclear repulsion	1193854.216776
FMO2-HF: Total energy	-54890.691367
FMO2-MP2: Total energy	-55050.299907

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:11:ALA)

Summations of interaction energy for fragment #1(A:11:ALA)

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.
-5.464	-2.86	-0.014	-1.211	-1.379	0.003

Interaction energy analysis for fragmet #1(A:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.001

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	13	GLU	-1	-0.917	-0.952	3.814	-2.340	-0.383	-0.021	-0.991	-0.945	0.004
4	A	14	ILE	0	-0.025	-0.005	6.008	0.399	0.399	0.000	0.000	0.000	0.000
5	A	15	LEU	0	0.026	0.015	9.463	0.123	0.123	0.000	0.000	0.000	0.000
6	A	16	ILE	0	-0.003	-0.014	12.801	0.023	0.023	0.000	0.000	0.000	0.000
7	A	17	VAL	0	-0.037	-0.032	15.478	0.066	0.066	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.876	-0.964	19.173	-0.316	-0.316	0.000	0.000	0.000	0.000
9	A	19	ASP	-1	-0.886	-0.936	21.301	-0.172	-0.172	0.000	0.000	0.000	0.000
10	A	20	SER	0	-0.080	-0.032	24.291	0.019	0.019	0.000	0.000	0.000	0.000
11	A	21	PRO	0	0.039	-0.002	22.318	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	22	THR	0	0.014	0.003	21.364	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	23	GLN	0	0.038	0.018	21.380	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	24	ALA	0	0.048	0.022	18.452	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	25	GLU	-1	-0.924	-0.958	16.853	-0.423	-0.423	0.000	0.000	0.000	0.000
16	A	26	HIS	0	-0.063	-0.035	16.765	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.037	-0.029	15.302	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	28	LYS	1	0.922	0.974	12.621	0.356	0.356	0.000	0.000	0.000	0.000
19	A	29	HIS	0	0.000	0.007	12.067	-0.142	-0.142	0.000	0.000	0.000	0.000
20	A	30	ILE	0	0.021	0.008	12.742	-0.096	-0.096	0.000	0.000	0.000	0.000
21	A	31	LEU	0	-0.075	-0.033	9.601	-0.108	-0.108	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.829	-0.918	7.766	-1.266	-1.266	0.000	0.000	0.000	0.000
23	A	33	GLU	-1	-0.979	-0.985	8.299	-0.675	-0.675	0.000	0.000	0.000	0.000
24	A	34	THR	0	-0.144	-0.081	9.213	0.017	0.017	0.000	0.000	0.000	0.000
25	A	35	GLY	0	-0.041	-0.016	5.345	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	36	TYR	0	-0.074	-0.026	3.557	-2.614	-2.155	0.008	-0.209	-0.259	-0.001
27	A	37	GLN	0	0.001	0.005	4.382	0.793	0.981	-0.001	-0.011	-0.175	0.000
28	A	38	THR	0	-0.044	-0.026	5.821	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	39	GLU	-1	-0.869	-0.929	9.408	-0.103	-0.103	0.000	0.000	0.000	0.000
30	A	40	HIS	0	-0.074	-0.040	12.639	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	41	VAL	0	-0.021	-0.005	16.143	0.058	0.058	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.980	0.982	19.334	0.155	0.155	0.000	0.000	0.000	0.000
33	A	43	ASN	0	0.037	0.014	22.760	0.003	0.003	0.000	0.000	0.000	0.000
34	A	44	GLY	0	0.095	0.025	22.617	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.934	0.969	23.145	0.118	0.118	0.000	0.000	0.000	0.000
36	A	46	GLU	-1	-0.916	-0.967	22.001	-0.155	-0.155	0.000	0.000	0.000	0.000
37	A	47	ALA	0	0.030	0.030	19.048	0.003	0.003	0.000	0.000	0.000	0.000
38	A	48	VAL	0	-0.028	-0.024	19.326	0.006	0.006	0.000	0.000	0.000	0.000
39	A	49	ARG	1	0.924	0.952	21.142	0.122	0.122	0.000	0.000	0.000	0.000
40	A	50	PHE	0	0.031	0.020	12.379	0.030	0.030	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.002	-0.010	15.389	0.016	0.016	0.000	0.000	0.000	0.000
42	A	52	SER	0	-0.084	-0.024	17.692	0.023	0.023	0.000	0.000	0.000	0.000
43	A	53	LEU	0	-0.066	-0.017	16.453	0.025	0.025	0.000	0.000	0.000	0.000
44	A	54	THR	0	0.017	0.005	11.608	0.065	0.065	0.000	0.000	0.000	0.000
45	A	55	ARG	1	0.875	0.936	11.724	0.046	0.046	0.000	0.000	0.000	0.000
46	A	56	PRO	0	0.016	0.027	9.275	0.049	0.049	0.000	0.000	0.000	0.000
47	A	57	ASP	-1	-0.871	-0.943	5.488	-1.207	-1.207	0.000	0.000	0.000	0.000
48	A	58	LEU	0	-0.068	-0.045	8.876	0.092	0.092	0.000	0.000	0.000	0.000
49	A	59	ILE	0	0.013	0.015	11.381	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	60	ILE	0	-0.021	-0.007	13.180	0.016	0.016	0.000	0.000	0.000	0.000
51	A	61	SER	0	0.000	-0.015	16.452	0.032	0.032	0.000	0.000	0.000	0.000
52	A	62	ASP	-1	-0.739	-0.811	19.930	-0.285	-0.285	0.000	0.000	0.000	0.000
53	A	63	VAL	0	-0.011	-0.020	22.979	0.013	0.013	0.000	0.000	0.000	0.000
54	A	64	LEU	0	-0.026	-0.021	26.421	0.016	0.016	0.000	0.000	0.000	0.000
55	A	65	MET	0	-0.016	0.037	24.215	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	66	PRO	0	0.027	0.017	27.753	0.011	0.011	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-0.941	-0.963	28.482	-0.121	-0.121	0.000	0.000	0.000	0.000
58	A	68	MET	0	-0.124	-0.064	26.040	0.007	0.007	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.801	-0.926	26.632	-0.175	-0.175	0.000	0.000	0.000	0.000
60	A	70	GLY	0	0.089	0.023	24.052	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	71	TYR	0	-0.015	-0.016	24.470	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	72	ALA	0	-0.039	-0.029	26.862	0.005	0.005	0.000	0.000	0.000	0.000
63	A	73	LEU	0	0.008	0.016	20.006	0.014	0.014	0.000	0.000	0.000	0.000
64	A	74	CYS	0	-0.003	0.013	22.458	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.975	0.990	23.509	0.153	0.153	0.000	0.000	0.000	0.000
66	A	76	TRP	0	-0.009	-0.003	20.820	0.008	0.008	0.000	0.000	0.000	0.000
67	A	77	LEU	0	0.035	0.004	18.495	0.017	0.017	0.000	0.000	0.000	0.000
68	A	78	LYS	1	0.840	0.924	18.929	0.297	0.297	0.000	0.000	0.000	0.000
69	A	79	GLY	0	-0.003	0.007	23.460	0.015	0.015	0.000	0.000	0.000	0.000
70	A	80	GLN	0	-0.059	-0.023	21.952	0.028	0.028	0.000	0.000	0.000	0.000
71	A	81	PRO	0	-0.022	-0.021	22.147	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	82	ASP	-1	-0.886	-0.941	18.713	-0.069	-0.069	0.000	0.000	0.000	0.000
73	A	83	LEU	0	0.023	0.004	17.093	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	84	ARG	1	0.867	0.951	17.847	0.079	0.079	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.041	-0.033	15.479	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	86	ILE	0	-0.004	0.020	12.545	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	87	PRO	0	-0.022	-0.003	12.378	0.036	0.036	0.000	0.000	0.000	0.000
78	A	88	VAL	0	0.012	0.000	14.793	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	89	ILE	0	-0.028	-0.023	15.034	0.025	0.025	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.043	-0.021	18.464	0.006	0.006	0.000	0.000	0.000	0.000
81	A	91	LEU	0	0.000	-0.008	19.151	0.004	0.004	0.000	0.000	0.000	0.000
82	A	92	THR	0	0.029	-0.005	22.840	0.029	0.029	0.000	0.000	0.000	0.000
83	A	93	ILE	0	0.013	-0.003	26.568	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	94	LEU	0	-0.037	-0.014	29.810	0.009	0.009	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.064	-0.035	32.567	0.004	0.004	0.000	0.000	0.000	0.000
86	A	96	ASP	-1	-0.868	-0.947	35.797	-0.114	-0.114	0.000	0.000	0.000	0.000
87	A	97	PRO	0	0.013	-0.010	36.554	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	98	ARG	1	0.970	0.985	37.068	0.111	0.111	0.000	0.000	0.000	0.000
89	A	99	ASP	-1	-0.768	-0.856	32.605	-0.158	-0.158	0.000	0.000	0.000	0.000
90	A	100	VAL	0	-0.034	-0.021	32.150	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	101	VAL	0	0.001	-0.002	32.807	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.967	0.979	31.391	0.139	0.139	0.000	0.000	0.000	0.000
93	A	103	SER	0	-0.023	-0.016	28.551	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.024	-0.014	28.444	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.948	-0.963	30.239	-0.119	-0.119	0.000	0.000	0.000	0.000
96	A	106	CYS	0	-0.187	-0.065	26.225	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	107	GLY	0	0.030	0.010	25.626	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.015	-0.002	21.658	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	109	ASP	-1	-0.838	-0.907	18.236	-0.315	-0.315	0.000	0.000	0.000	0.000
100	A	110	ASP	-1	-0.824	-0.876	18.761	-0.456	-0.456	0.000	0.000	0.000	0.000
101	A	111	PHE	0	0.016	0.015	20.763	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	ILE	0	-0.030	-0.017	19.861	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	113	THR	0	-0.006	-0.004	23.221	0.007	0.007	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.831	0.871	23.966	0.267	0.267	0.000	0.000	0.000	0.000
105	A	115	PRO	0	-0.026	-0.020	26.110	0.011	0.011	0.000	0.000	0.000	0.000
106	A	116	CYS	0	-0.020	0.027	21.113	0.000	0.000	0.000	0.000	0.000	0.000
107	A	117	LYS	1	0.952	0.971	22.066	0.282	0.282	0.000	0.000	0.000	0.000
108	A	118	ASP	-1	-0.701	-0.849	17.573	-0.481	-0.481	0.000	0.000	0.000	0.000
109	A	119	VAL	0	0.008	-0.007	17.149	-0.064	-0.064	0.000	0.000	0.000	0.000
110	A	120	VAL	0	-0.052	-0.025	17.647	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	121	LEU	0	0.048	0.026	15.444	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.069	0.040	13.565	-0.078	-0.078	0.000	0.000	0.000	0.000
113	A	123	SER	0	-0.052	-0.034	13.237	-0.101	-0.101	0.000	0.000	0.000	0.000
114	A	124	HIS	1	0.774	0.847	15.081	0.483	0.483	0.000	0.000	0.000	0.000
115	A	125	VAL	0	0.105	0.071	10.085	0.061	0.061	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.998	1.014	10.136	0.658	0.658	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.792	0.878	11.111	0.503	0.503	0.000	0.000	0.000	0.000
118	A	128	LEU	0	0.021	0.007	13.404	0.077	0.077	0.000	0.000	0.000	0.000
119	A	129	LEU	0	0.082	0.047	7.054	0.110	0.110	0.000	0.000	0.000	0.000
120	A	130	SER	0	-0.127	-0.056	8.846	0.105	0.105	0.000	0.000	0.000	0.000
121	A	131	GLY	0	-0.025	-0.020	10.733	0.129	0.129	0.000	0.000	0.000	0.000
122	A	132	VAL	0	0.006	0.012	9.497	0.097	0.097	0.000	0.000	0.000	0.000
123	A	133	LYS	1	0.858	0.932	5.282	-0.121	-0.121	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.925	0.955	10.016	0.250	0.250	0.000	0.000	0.000	0.000
125	A	135	THR	0	0.007	-0.007	11.985	0.008	0.008	0.000	0.000	0.000	0.000
126	A	136	GLU	-1	-0.756	-0.853	11.229	0.092	0.092	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.800	-0.884	6.343	0.647	0.647	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.764	0.854	10.124	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	139	TYR	0	-0.048	-0.028	13.440	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	140	SER	0	-0.043	-0.018	11.063	0.022	0.022	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.863	0.937	12.121	-0.220	-0.220	0.000	0.000	0.000	0.000
132	A	142	GLU	-1	-0.859	-0.935	13.012	0.226	0.226	0.000	0.000	0.000	0.000
133	A	143	SER	0	-0.005	0.002	15.186	0.005	0.005	0.000	0.000	0.000	0.000
134	A	144	ILE	0	-0.004	0.006	16.693	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	145	THR	0	-0.010	-0.005	17.287	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	146	LEU	0	-0.005	0.003	20.426	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	147	ALA	0	0.026	0.019	23.252	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	148	PHE	0	-0.022	-0.010	24.831	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)