FMO DATABASE

FMODB ID: MVV4Z

Calculation Name: 4ZWR-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWR

Chain ID: G

ChEMBL ID:

UniProt ID: P04537

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-799413.087871
FMO2-HF: Nuclear repulsion	754161.73152
FMO2-HF: Total energy	-45251.356352
FMO2-MP2: Total energy	-45382.350878

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(G:1:MET)

Summations of interaction energy for fragment #1(G:1:MET)

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.
-12.376	-5.934	8.767	-3.796	-11.413	-0.002

Interaction energy analysis for fragmet #1(G:1:MET)

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 : 0.007

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

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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	G	3	LEU	0	0.045	0.017	3.551	-1.861	0.930	0.023	-1.432	-1.382	0.002
4	G	4	GLU	-1	-0.843	-0.946	5.191	-1.825	-1.709	-0.001	-0.007	-0.107	0.000
5	G	5	ASP	-1	-0.857	-0.920	3.730	1.476	1.818	0.001	-0.036	-0.308	0.000
6	G	6	LEU	0	-0.012	-0.015	2.339	0.153	0.190	3.316	-0.633	-2.720	0.000
7	G	7	GLN	0	0.004	-0.009	5.829	-0.207	-0.180	-0.001	-0.005	-0.021	0.000
8	G	8	GLU	-1	-0.862	-0.918	8.941	-0.164	-0.164	0.000	0.000	0.000	0.000
9	G	9	GLU	-1	-0.789	-0.874	6.710	2.385	2.385	0.000	0.000	0.000	0.000
10	G	10	LEU	0	0.031	0.026	8.494	-0.053	-0.053	0.000	0.000	0.000	0.000
11	G	11	LYS	1	0.856	0.927	10.155	-0.190	-0.190	0.000	0.000	0.000	0.000
12	G	12	LYS	1	0.837	0.918	10.761	-1.078	-1.078	0.000	0.000	0.000	0.000
13	G	13	ASP	-1	-0.776	-0.885	10.891	1.066	1.066	0.000	0.000	0.000	0.000
14	G	14	VAL	0	-0.034	-0.025	14.272	-0.048	-0.048	0.000	0.000	0.000	0.000
15	G	15	PHE	0	0.037	-0.008	15.791	-0.050	-0.050	0.000	0.000	0.000	0.000
16	G	16	ILE	0	-0.052	-0.005	17.070	-0.027	-0.027	0.000	0.000	0.000	0.000
17	G	17	ASP	-1	-0.732	-0.845	19.906	0.303	0.303	0.000	0.000	0.000	0.000
18	G	18	SER	0	0.043	0.026	23.225	-0.013	-0.013	0.000	0.000	0.000	0.000
19	G	19	THR	0	-0.062	-0.034	26.387	-0.009	-0.009	0.000	0.000	0.000	0.000
20	G	20	LYS	1	0.817	0.887	25.559	-0.264	-0.264	0.000	0.000	0.000	0.000
21	G	21	LEU	0	0.091	0.042	25.724	0.017	0.017	0.000	0.000	0.000	0.000
22	G	22	GLN	0	-0.019	-0.018	25.864	0.014	0.014	0.000	0.000	0.000	0.000
23	G	23	TYR	0	-0.028	-0.012	20.792	0.025	0.025	0.000	0.000	0.000	0.000
24	G	24	GLU	-1	-0.879	-0.944	21.486	0.276	0.276	0.000	0.000	0.000	0.000
25	G	25	ALA	0	-0.018	-0.013	20.907	0.021	0.021	0.000	0.000	0.000	0.000
26	G	26	ALA	0	-0.013	-0.003	21.940	0.011	0.011	0.000	0.000	0.000	0.000
27	G	27	ASN	0	0.024	0.004	17.417	0.091	0.091	0.000	0.000	0.000	0.000
28	G	28	ASN	0	0.025	0.018	16.927	0.071	0.071	0.000	0.000	0.000	0.000
29	G	29	VAL	0	0.038	0.010	16.135	0.029	0.029	0.000	0.000	0.000	0.000
30	G	30	MET	0	0.003	0.011	15.855	0.041	0.041	0.000	0.000	0.000	0.000
31	G	31	LEU	0	-0.023	-0.006	12.363	0.153	0.153	0.000	0.000	0.000	0.000
32	G	32	TYR	0	0.021	0.009	11.046	0.140	0.140	0.000	0.000	0.000	0.000
33	G	33	SER	0	0.037	0.016	11.233	0.084	0.084	0.000	0.000	0.000	0.000
34	G	34	LYS	1	0.785	0.883	8.359	-1.422	-1.422	0.000	0.000	0.000	0.000
35	G	35	TRP	0	0.000	-0.021	4.730	0.650	0.820	-0.001	-0.007	-0.163	0.000
36	G	36	LEU	0	0.008	0.020	7.068	-0.172	-0.172	0.000	0.000	0.000	0.000
37	G	37	ASN	0	-0.017	-0.017	8.918	-0.164	-0.164	0.000	0.000	0.000	0.000
38	G	38	LYS	1	0.862	0.944	2.581	-6.012	-5.489	2.317	-0.548	-2.291	0.003
39	G	39	HIS	0	0.055	0.021	4.644	-0.588	-0.510	-0.001	-0.007	-0.071	0.000
40	G	40	SER	0	-0.019	-0.024	6.361	-0.186	-0.186	0.000	0.000	0.000	0.000
41	G	41	SER	0	-0.012	-0.013	5.671	-0.116	-0.116	0.000	0.000	0.000	0.000
42	G	42	ILE	0	0.035	0.024	2.319	-0.275	-0.553	2.019	-0.279	-1.462	-0.003
43	G	43	LYS	1	0.946	0.967	5.379	-0.059	-0.045	-0.001	0.000	-0.013	0.000
44	G	44	LYS	1	0.886	0.967	8.498	-1.627	-1.627	0.000	0.000	0.000	0.000
45	G	45	GLU	-1	-0.789	-0.875	6.523	0.745	0.745	0.000	0.000	0.000	0.000
46	G	46	MET	0	0.007	0.007	8.235	-0.161	-0.161	0.000	0.000	0.000	0.000
47	G	47	LEU	0	-0.002	0.018	10.650	-0.001	-0.001	0.000	0.000	0.000	0.000
48	G	48	ARG	1	0.833	0.874	10.090	-0.364	-0.364	0.000	0.000	0.000	0.000
49	G	49	ILE	0	0.000	0.004	9.274	-0.007	-0.007	0.000	0.000	0.000	0.000
50	G	50	GLU	-1	-0.823	-0.918	13.807	-0.314	-0.314	0.000	0.000	0.000	0.000
51	G	51	ALA	0	-0.047	-0.017	16.315	0.026	0.026	0.000	0.000	0.000	0.000
52	G	52	GLN	0	0.009	-0.003	16.579	0.023	0.023	0.000	0.000	0.000	0.000
53	G	53	LYS	1	0.851	0.913	17.457	0.449	0.449	0.000	0.000	0.000	0.000
54	G	54	LYS	1	0.868	0.933	19.192	0.207	0.207	0.000	0.000	0.000	0.000
55	G	55	VAL	0	0.015	0.007	22.094	0.010	0.010	0.000	0.000	0.000	0.000
56	G	56	ALA	0	0.011	0.007	21.058	0.007	0.007	0.000	0.000	0.000	0.000
57	G	57	LEU	0	-0.024	-0.019	22.987	-0.004	-0.004	0.000	0.000	0.000	0.000
58	G	58	LYS	1	0.832	0.903	24.731	0.125	0.125	0.000	0.000	0.000	0.000
59	G	59	ALA	0	0.036	0.022	25.780	0.009	0.009	0.000	0.000	0.000	0.000
60	G	60	ARG	1	0.787	0.892	25.474	0.234	0.234	0.000	0.000	0.000	0.000
61	G	61	LEU	0	-0.013	0.001	28.065	0.005	0.005	0.000	0.000	0.000	0.000
62	G	62	ASP	-1	-0.839	-0.908	30.624	-0.114	-0.114	0.000	0.000	0.000	0.000
63	G	63	TYR	0	-0.050	-0.043	31.439	0.006	0.006	0.000	0.000	0.000	0.000
64	G	64	TYR	0	-0.046	-0.021	33.303	0.000	0.000	0.000	0.000	0.000	0.000
65	G	65	SER	0	-0.010	0.017	35.517	0.008	0.008	0.000	0.000	0.000	0.000
66	G	89	ALA	0	0.024	0.007	23.417	-0.008	-0.008	0.000	0.000	0.000	0.000
67	G	90	ASP	-1	-0.754	-0.857	25.377	-0.232	-0.232	0.000	0.000	0.000	0.000
68	G	91	LYS	1	0.871	0.919	23.257	0.293	0.293	0.000	0.000	0.000	0.000
69	G	92	ASP	-1	-0.768	-0.872	21.402	-0.348	-0.348	0.000	0.000	0.000	0.000
70	G	93	VAL	0	0.052	0.014	19.753	-0.044	-0.044	0.000	0.000	0.000	0.000
71	G	94	LEU	0	0.020	0.023	19.066	-0.042	-0.042	0.000	0.000	0.000	0.000
72	G	95	LYS	1	0.866	0.945	16.760	0.316	0.316	0.000	0.000	0.000	0.000
73	G	96	VAL	0	-0.038	-0.017	15.099	-0.103	-0.103	0.000	0.000	0.000	0.000
74	G	97	ASP	-1	-0.792	-0.907	14.559	-0.608	-0.608	0.000	0.000	0.000	0.000
75	G	98	THR	0	-0.020	-0.012	13.969	-0.062	-0.062	0.000	0.000	0.000	0.000
76	G	99	SER	0	-0.019	-0.009	10.094	-0.261	-0.261	0.000	0.000	0.000	0.000
77	G	100	LEU	0	-0.008	-0.012	10.154	-0.257	-0.257	0.000	0.000	0.000	0.000
78	G	101	GLN	0	-0.022	-0.019	11.762	-0.065	-0.065	0.000	0.000	0.000	0.000
79	G	102	TYR	0	0.005	0.021	4.425	0.718	0.847	-0.001	-0.029	-0.099	0.000
80	G	103	TRP	0	0.032	-0.010	2.653	-2.342	-0.960	0.290	-0.462	-1.210	-0.001
81	G	104	GLY	0	0.024	0.017	7.189	0.065	0.065	0.000	0.000	0.000	0.000
82	G	105	ILE	0	0.065	0.037	8.544	0.122	0.122	0.000	0.000	0.000	0.000
83	G	106	LEU	0	-0.026	-0.013	2.280	-0.784	-0.125	0.736	-0.249	-1.146	-0.003
84	G	107	LEU	0	-0.046	-0.022	4.841	0.168	0.256	-0.001	-0.003	-0.083	0.000
85	G	108	ASP	-1	-0.882	-0.941	6.964	-0.419	-0.419	0.000	0.000	0.000	0.000
86	G	109	PHE	0	-0.052	-0.020	5.941	0.201	0.201	0.000	0.000	0.000	0.000
87	G	110	CYS	0	-0.061	-0.027	3.770	-0.050	0.314	0.072	-0.099	-0.337	0.000
88	G	111	SER	0	-0.006	-0.011	6.461	0.301	0.301	0.000	0.000	0.000	0.000
89	G	112	GLY	0	0.048	0.029	9.924	0.079	0.079	0.000	0.000	0.000	0.000
90	G	113	ALA	0	0.005	0.006	8.034	0.068	0.068	0.000	0.000	0.000	0.000
91	G	114	LEU	0	-0.034	-0.019	9.118	0.078	0.078	0.000	0.000	0.000	0.000
92	G	115	ASP	-1	-0.837	-0.919	11.524	0.033	0.033	0.000	0.000	0.000	0.000
93	G	116	ALA	0	0.039	0.035	12.916	0.001	0.001	0.000	0.000	0.000	0.000
94	G	117	ILE	0	-0.005	-0.008	10.873	0.003	0.003	0.000	0.000	0.000	0.000
95	G	118	LYS	1	0.842	0.925	14.881	-0.075	-0.075	0.000	0.000	0.000	0.000
96	G	119	SER	0	-0.043	-0.030	17.199	-0.024	-0.024	0.000	0.000	0.000	0.000
97	G	120	ARG	1	0.907	0.961	16.162	-0.352	-0.352	0.000	0.000	0.000	0.000
98	G	121	GLY	0	0.017	0.001	18.973	0.000	0.000	0.000	0.000	0.000	0.000
99	G	122	PHE	0	-0.016	-0.005	20.856	-0.011	-0.011	0.000	0.000	0.000	0.000
100	G	123	ALA	0	0.017	0.006	21.657	-0.013	-0.013	0.000	0.000	0.000	0.000
101	G	124	ILE	0	-0.025	-0.008	20.508	-0.005	-0.005	0.000	0.000	0.000	0.000
102	G	125	LYS	1	0.784	0.861	24.143	-0.119	-0.119	0.000	0.000	0.000	0.000
103	G	126	HIS	0	0.056	0.034	26.307	-0.008	-0.008	0.000	0.000	0.000	0.000
104	G	127	ILE	0	0.003	0.002	26.370	-0.010	-0.010	0.000	0.000	0.000	0.000
105	G	128	GLN	0	-0.061	-0.047	27.083	-0.011	-0.011	0.000	0.000	0.000	0.000
106	G	129	ASP	-1	-0.766	-0.847	30.756	0.097	0.097	0.000	0.000	0.000	0.000
107	G	130	MET	0	-0.068	-0.032	31.395	-0.010	-0.010	0.000	0.000	0.000	0.000
108	G	131	ARG	1	0.886	0.940	30.219	-0.132	-0.132	0.000	0.000	0.000	0.000
109	G	132	ALA	0	-0.004	0.011	34.770	-0.002	-0.002	0.000	0.000	0.000	0.000
110	G	133	PHE	0	-0.033	0.005	36.546	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:1:MET)