FMO DATABASE

FMODB ID: M3MVZ

Calculation Name: 4G7W-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G7W

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	96
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-679990.938648
FMO2-HF: Nuclear repulsion	639633.373841
FMO2-HF: Total energy	-40357.564807
FMO2-MP2: Total energy	-40467.707913

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
6.305	6.409	6.875	-4.306	-2.672	-0.025

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.098 / q_NPA : 0.041

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	2	ALA	0	0.016	0.014	3.820	0.900	1.774	-0.006	-0.468	-0.400	0.001
4	A	3	ILE	0	0.006	0.000	7.294	-0.075	-0.075	0.000	0.000	0.000	0.000
5	A	4	ASN	0	-0.028	-0.012	9.346	0.135	0.135	0.000	0.000	0.000	0.000
6	A	32	CYS	0	-0.061	-0.011	12.911	0.015	0.015	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.870	-0.938	15.797	-0.133	-0.133	0.000	0.000	0.000	0.000
8	A	7	PRO	0	-0.023	-0.006	18.515	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	8	ASN	0	-0.079	-0.037	21.610	0.012	0.012	0.000	0.000	0.000	0.000
10	A	9	THR	0	0.056	0.041	17.027	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.031	0.005	19.908	0.018	0.018	0.000	0.000	0.000	0.000
12	A	11	THR	0	-0.059	-0.031	14.058	0.019	0.019	0.000	0.000	0.000	0.000
13	A	12	SER	0	0.016	0.019	16.130	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	13	HIS	1	0.890	0.950	9.722	0.120	0.120	0.000	0.000	0.000	0.000
15	A	14	GLN	0	0.035	0.017	13.563	0.045	0.045	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.051	-0.025	13.085	0.002	0.002	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.020	0.017	14.504	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	17	PHE	0	0.049	0.024	16.790	0.015	0.015	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.087	0.059	19.542	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	19	PHE	0	0.013	0.001	22.268	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	20	GLY	0	-0.024	-0.013	25.178	0.003	0.003	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.044	-0.034	24.060	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	PRO	0	-0.056	-0.013	26.386	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	23	ILE	0	0.003	-0.012	25.729	0.001	0.001	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.011	0.020	21.219	0.001	0.001	0.000	0.000	0.000	0.000
26	A	25	GLN	0	-0.011	0.016	23.294	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	26	SER	0	-0.040	-0.052	21.824	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	27	VAL	0	0.015	0.012	16.179	0.010	0.010	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.019	-0.008	16.199	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	29	PHE	0	-0.020	-0.030	8.636	0.020	0.020	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.894	-0.952	9.779	0.115	0.115	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.027	0.024	12.396	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.028	-0.023	15.904	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.014	-0.016	14.224	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.778	-0.873	18.801	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.032	-0.010	21.411	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.889	-0.965	21.128	-0.101	-0.101	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.859	0.912	23.720	0.049	0.049	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.893	-0.929	27.346	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.954	-0.980	29.212	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.036	-0.029	31.775	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.005	-0.002	31.193	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.015	0.001	26.463	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.033	0.020	22.702	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	TRP	0	-0.007	-0.020	21.782	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.019	-0.013	23.567	0.003	0.003	0.000	0.000	0.000	0.000
47	A	56	CYS	0	-0.062	0.018	21.436	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.007	-0.008	24.756	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.050	-0.003	25.791	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.059	-0.026	27.021	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.886	-0.949	28.516	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.071	-0.036	25.500	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.003	0.008	23.704	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.942	-0.959	23.899	0.033	0.033	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.020	-0.005	20.384	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.912	0.949	16.251	0.053	0.053	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.066	0.040	19.067	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.041	-0.010	17.653	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	60	TYR	0	-0.021	-0.022	16.988	0.011	0.011	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.872	0.933	17.595	0.104	0.104	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.033	0.027	16.754	0.019	0.019	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.820	0.920	19.344	0.020	0.020	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.032	0.011	22.353	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.056	-0.025	24.136	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	GLN	0	0.044	0.002	19.109	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.016	0.013	21.049	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.040	-0.020	22.388	0.009	0.009	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.042	0.014	21.355	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.051	-0.011	22.371	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.037	-0.021	23.745	0.008	0.008	0.000	0.000	0.000	0.000
71	A	72	TRP	0	-0.003	-0.001	21.901	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.069	0.030	23.387	0.007	0.007	0.000	0.000	0.000	0.000
73	A	74	MET	0	0.012	0.006	18.369	0.004	0.004	0.000	0.000	0.000	0.000
74	A	85	CYS	0	-0.075	-0.029	17.503	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.804	-0.891	18.796	0.098	0.098	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.020	-0.030	14.087	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.001	-0.006	18.845	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.024	0.006	22.023	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.016	-0.004	24.267	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.058	0.023	21.872	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.042	-0.025	23.852	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.901	-0.967	24.367	0.007	0.007	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.899	0.951	23.554	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.001	0.008	16.755	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.004	-0.042	12.078	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	PRO	0	-0.004	0.012	13.389	0.011	0.011	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.015	-0.020	4.592	0.098	0.119	0.000	-0.003	-0.017	0.000
88	A	96	CYS	0	-0.046	-0.022	7.920	0.048	0.048	0.000	0.000	0.000	0.000
89	A	91	PRO	0	-0.009	0.001	5.633	0.238	0.238	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.956	-0.992	2.221	4.623	3.861	6.879	-3.806	-2.310	-0.026
91	A	93	GLY	0	0.007	0.022	4.343	-0.680	-0.709	0.002	-0.029	0.055	0.000
92	A	94	DGL	-1	-0.998	-1.017	7.793	0.383	0.383	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.916	-0.957	10.596	0.343	0.343	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.083	0.057	13.233	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	98	PRO	0	-0.061	-0.040	16.373	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	99	NME	0	-0.040	-0.009	18.382	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )