FMO DATABASE

FMODB ID: KG593

Calculation Name: 3G39-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G39

Chain ID: A

ChEMBL ID:

UniProt ID: D0VX17

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	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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1643128.523647
FMO2-HF: Nuclear repulsion	1578276.218907
FMO2-HF: Total energy	-64852.30474
FMO2-MP2: Total energy	-65038.400533

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:1:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-3.06	0.714	0.261	-1.902	-2.133	0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / 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	3	PRO	0	0.031	0.001	3.544	-1.638	1.271	0.002	-1.484	-1.427	0.006
4	A	4	SER	0	0.025	0.011	5.675	0.262	0.262	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.008	0.005	7.243	0.218	0.218	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.162	-0.068	8.635	0.010	0.010	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.004	0.003	9.128	0.026	0.026	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.008	0.008	8.554	0.249	0.249	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.025	0.011	9.647	0.009	0.009	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.038	-0.034	8.008	-0.282	-0.282	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.032	0.026	9.594	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.004	-0.026	7.208	-0.227	-0.227	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.770	-0.874	9.979	-0.504	-0.504	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.010	-0.009	13.430	0.082	0.082	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.086	0.054	17.192	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.747	0.872	13.854	0.660	0.660	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.028	-0.013	17.303	0.015	0.015	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.024	0.002	13.653	0.004	0.004	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.041	0.012	17.382	0.027	0.027	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.012	-0.021	14.350	0.049	0.049	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.008	0.004	11.981	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.012	-0.002	8.953	0.006	0.006	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.042	0.016	7.673	-0.130	-0.130	0.000	0.000	0.000	0.000
24	A	26	GLY	0	-0.015	-0.011	4.869	-0.169	-0.169	0.000	0.000	0.000	0.000
25	A	27	ILE	0	0.014	0.010	4.225	-1.987	-2.026	-0.001	-0.040	0.080	0.000
26	A	28	PRO	0	0.002	0.011	2.696	-0.040	0.807	0.261	-0.372	-0.736	0.003
27	A	29	THR	0	0.013	0.001	4.854	0.564	0.621	-0.001	-0.006	-0.050	0.000
28	A	30	THR	0	-0.035	-0.010	6.454	0.046	0.046	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.047	-0.038	7.597	0.011	0.011	0.000	0.000	0.000	0.000
30	A	32	GLN	0	0.008	0.030	9.425	0.146	0.146	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.023	0.029	12.450	0.074	0.074	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.010	0.008	10.783	-0.172	-0.172	0.000	0.000	0.000	0.000
33	A	35	TYR	0	0.006	0.006	13.427	0.111	0.111	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.001	-0.017	13.179	-0.097	-0.097	0.000	0.000	0.000	0.000
35	A	37	TYR	0	0.010	0.020	16.645	0.038	0.038	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.879	-0.940	19.671	-0.336	-0.336	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.083	-0.044	16.915	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.032	0.016	20.355	0.051	0.051	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.000	0.012	16.703	0.011	0.011	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.002	0.001	20.801	0.029	0.029	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.935	0.950	21.643	0.224	0.224	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.026	0.019	17.682	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.882	-0.938	15.326	-0.306	-0.306	0.000	0.000	0.000	0.000
44	A	46	PRO	0	-0.010	-0.026	17.958	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.026	0.025	17.475	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.039	-0.010	13.150	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.037	0.004	12.675	-0.122	-0.122	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.873	-0.948	14.310	-0.302	-0.302	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.929	0.956	7.236	0.618	0.618	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.020	0.001	9.024	0.005	0.005	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.021	0.001	12.182	0.032	0.032	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.033	-0.020	12.346	0.092	0.092	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.033	0.001	12.663	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.025	-0.016	14.967	0.067	0.067	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.825	0.867	16.554	0.401	0.401	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.002	0.006	15.500	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.809	-0.874	17.584	-0.368	-0.368	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.001	-0.023	17.395	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.830	-0.866	20.514	-0.308	-0.308	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.024	-0.038	22.904	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	63	ASN	0	-0.029	-0.003	20.021	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.010	-0.012	23.751	0.036	0.036	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.031	-0.014	20.943	0.013	0.013	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.008	-0.004	25.027	0.022	0.022	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.069	-0.037	25.976	0.018	0.018	0.000	0.000	0.000	0.000
66	A	68	LEU	0	0.010	0.011	22.616	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.005	-0.001	20.665	0.026	0.026	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.040	0.004	23.894	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.032	0.015	23.772	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.047	-0.009	18.977	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	73	PHE	0	0.046	0.005	19.026	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.862	-0.919	20.839	-0.189	-0.189	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.883	0.942	17.360	0.239	0.239	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.014	0.013	15.932	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.029	-0.023	19.032	0.020	0.020	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.046	-0.021	16.843	0.041	0.041	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.023	0.013	18.288	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.009	-0.001	20.410	0.025	0.025	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.041	-0.017	21.406	0.004	0.004	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.028	0.018	20.688	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.012	-0.031	21.980	0.023	0.023	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.010	-0.011	22.770	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	85	ASN	0	-0.026	-0.020	25.189	0.002	0.002	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.740	-0.827	26.688	-0.222	-0.222	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.046	-0.012	24.075	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.018	-0.002	27.923	0.027	0.027	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.024	0.001	25.998	0.008	0.008	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.919	0.941	30.032	0.135	0.135	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.027	-0.017	31.540	0.008	0.008	0.000	0.000	0.000	0.000
90	A	92	ILE	0	0.031	0.018	27.401	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	93	PRO	0	-0.006	0.006	26.582	0.015	0.015	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.972	0.966	29.711	0.101	0.101	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.036	0.010	30.162	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.032	0.008	25.903	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	97	PHE	0	0.016	-0.022	25.339	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.846	-0.890	27.254	-0.134	-0.134	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.042	-0.027	23.967	0.021	0.021	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.019	0.005	22.174	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.926	0.953	24.291	0.141	0.141	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.044	-0.037	23.204	0.021	0.021	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.037	0.004	24.621	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.022	-0.046	25.953	0.016	0.016	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.037	0.014	26.038	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.001	0.003	25.822	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	107	TRP	0	-0.006	0.013	24.592	0.008	0.008	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.038	-0.005	27.602	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.005	0.018	30.207	0.004	0.004	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.026	-0.025	31.079	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	111	ASN	0	0.017	0.013	28.569	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	112	PRO	0	-0.010	0.019	32.177	0.012	0.012	0.000	0.000	0.000	0.000
111	A	113	TRP	0	-0.041	-0.030	29.433	0.004	0.004	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.816	-0.908	35.752	-0.103	-0.103	0.000	0.000	0.000	0.000
113	A	115	CYS	0	-0.057	-0.026	37.753	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.026	0.030	40.658	0.005	0.005	0.000	0.000	0.000	0.000
115	A	167	CYS	0	0.054	0.076	38.558	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	SER	0	0.051	0.001	39.828	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.919	-0.981	34.960	-0.118	-0.118	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.052	-0.014	35.392	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.026	-0.018	37.017	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.068	-0.050	30.095	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	LEU	0	0.047	0.033	31.441	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	SER	0	-0.013	-0.023	34.247	0.001	0.001	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.860	0.876	37.746	0.089	0.089	0.000	0.000	0.000	0.000
124	A	126	TRP	0	0.016	0.021	29.661	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.006	-0.011	33.889	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.070	-0.040	35.770	0.005	0.005	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.048	-0.026	36.620	0.007	0.007	0.000	0.000	0.000	0.000
128	A	130	HIS	1	0.867	0.943	33.238	0.127	0.127	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.059	0.032	34.475	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.007	-0.008	35.640	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.012	0.000	29.864	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.011	0.005	30.561	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	135	PHE	0	-0.007	0.001	30.176	0.011	0.011	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.054	0.026	31.793	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.069	-0.092	30.172	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.031	-0.007	31.839	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	139	ASN	0	0.021	0.005	33.881	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.025	0.007	34.194	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.866	-0.966	35.411	-0.115	-0.115	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.015	0.030	36.004	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.810	-0.870	37.066	-0.101	-0.101	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.042	-0.025	34.993	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.018	0.008	34.030	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.908	0.946	35.727	0.120	0.120	0.000	0.000	0.000	0.000
145	A	148	SER	0	0.078	0.035	38.325	0.004	0.004	0.000	0.000	0.000	0.000
146	A	149	GLY	0	-0.016	0.002	40.108	0.005	0.005	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.014	-0.040	43.578	0.002	0.002	0.000	0.000	0.000	0.000
148	A	151	ASN	0	-0.055	-0.011	41.180	0.006	0.006	0.000	0.000	0.000	0.000
149	A	152	THR	0	0.028	0.010	43.022	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	PRO	0	0.030	0.013	40.432	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	154	VAL	0	0.037	0.003	36.300	0.005	0.005	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.796	0.867	38.662	0.103	0.103	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.025	-0.002	40.097	0.004	0.004	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.019	-0.010	41.058	0.005	0.005	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.009	-0.007	43.818	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.730	-0.826	42.687	-0.083	-0.083	0.000	0.000	0.000	0.000
157	A	160	ALA	0	-0.025	-0.011	45.948	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	SER	0	0.019	0.012	45.094	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	THR	0	-0.074	-0.020	42.444	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	163	SER	0	0.002	-0.010	43.907	0.005	0.005	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.056	0.030	42.051	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.043	-0.035	42.485	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.880	0.956	43.716	0.077	0.077	0.000	0.000	0.000	0.000

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