FMO DATABASE

FMODB ID: 89G2Y

Calculation Name: 4WQO-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WQO

Chain ID: D

ChEMBL ID:

UniProt ID: Q13617

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	141
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1418531.955138
FMO2-HF: Nuclear repulsion	1357896.093935
FMO2-HF: Total energy	-60635.861204
FMO2-MP2: Total energy	-60809.652823

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(D:1:MET)

Summations of interaction energy for fragment #1(D: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.
-5.533	0.957	1.02	-3.471	-4.035	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.037

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	D	3	LEU	0	0.072	0.033	3.796	-2.891	1.817	-0.031	-2.629	-2.047	0.011
4	D	4	LYS	1	0.935	0.982	6.527	0.529	0.529	0.000	0.000	0.000	0.000
5	D	5	PRO	0	0.058	0.044	6.766	0.270	0.270	0.000	0.000	0.000	0.000
6	D	6	ARG	1	0.910	0.959	2.878	-5.145	-3.487	1.052	-0.823	-1.886	-0.005
7	D	7	VAL	0	0.040	0.031	7.410	-0.143	-0.143	0.000	0.000	0.000	0.000
8	D	8	VAL	0	-0.034	-0.034	7.016	0.304	0.304	0.000	0.000	0.000	0.000
9	D	9	ASP	-1	-0.830	-0.907	9.686	0.376	0.376	0.000	0.000	0.000	0.000
10	D	10	PHE	0	0.005	-0.006	11.465	0.038	0.038	0.000	0.000	0.000	0.000
11	D	11	ASP	-1	-0.756	-0.885	13.328	0.351	0.351	0.000	0.000	0.000	0.000
12	D	12	GLU	-1	-0.950	-0.951	9.735	0.420	0.420	0.000	0.000	0.000	0.000
13	D	13	THR	0	-0.044	-0.027	9.129	-0.006	-0.006	0.000	0.000	0.000	0.000
14	D	14	TRP	0	-0.014	-0.028	10.920	-0.045	-0.045	0.000	0.000	0.000	0.000
15	D	15	ASN	0	0.011	0.007	14.169	-0.070	-0.070	0.000	0.000	0.000	0.000
16	D	16	LYS	1	0.869	0.943	6.116	-0.384	-0.384	0.000	0.000	0.000	0.000
17	D	17	LEU	0	-0.018	-0.015	12.330	-0.034	-0.034	0.000	0.000	0.000	0.000
18	D	18	LEU	0	0.025	0.031	13.690	-0.036	-0.036	0.000	0.000	0.000	0.000
19	D	19	THR	0	-0.068	-0.046	15.227	-0.033	-0.033	0.000	0.000	0.000	0.000
20	D	20	THR	0	-0.010	-0.025	14.221	-0.018	-0.018	0.000	0.000	0.000	0.000
21	D	21	ILE	0	0.023	0.017	16.640	-0.016	-0.016	0.000	0.000	0.000	0.000
22	D	22	LYS	1	0.922	0.962	18.934	-0.116	-0.116	0.000	0.000	0.000	0.000
23	D	23	ALA	0	-0.001	0.006	19.393	-0.012	-0.012	0.000	0.000	0.000	0.000
24	D	24	VAL	0	-0.015	-0.011	18.655	-0.011	-0.011	0.000	0.000	0.000	0.000
25	D	25	VAL	0	-0.048	-0.030	21.636	-0.009	-0.009	0.000	0.000	0.000	0.000
26	D	26	MET	0	-0.023	-0.012	24.735	-0.003	-0.003	0.000	0.000	0.000	0.000
27	D	27	LEU	0	-0.038	-0.012	25.163	-0.009	-0.009	0.000	0.000	0.000	0.000
28	D	28	GLU	-1	-0.928	-0.941	23.911	0.051	0.051	0.000	0.000	0.000	0.000
29	D	29	TYR	0	-0.024	-0.018	19.580	0.002	0.002	0.000	0.000	0.000	0.000
30	D	30	VAL	0	0.023	0.009	16.231	0.011	0.011	0.000	0.000	0.000	0.000
31	D	31	GLU	-1	-0.921	-0.949	14.767	-0.082	-0.082	0.000	0.000	0.000	0.000
32	D	32	ARG	1	0.988	0.965	15.236	0.049	0.049	0.000	0.000	0.000	0.000
33	D	33	ALA	0	0.006	0.013	11.694	0.026	0.026	0.000	0.000	0.000	0.000
34	D	34	THR	0	0.027	0.010	10.494	0.054	0.054	0.000	0.000	0.000	0.000
35	D	35	TRP	0	0.031	0.020	11.272	0.091	0.091	0.000	0.000	0.000	0.000
36	D	36	ASN	0	-0.027	-0.026	10.376	0.084	0.084	0.000	0.000	0.000	0.000
37	D	37	ASP	-1	-0.885	-0.944	6.597	0.240	0.240	0.000	0.000	0.000	0.000
38	D	38	ARG	1	0.824	0.917	7.844	-0.031	-0.031	0.000	0.000	0.000	0.000
39	D	39	PHE	0	0.009	0.007	10.472	0.089	0.089	0.000	0.000	0.000	0.000
40	D	40	SER	0	-0.072	-0.032	4.938	-0.082	0.000	0.000	-0.014	-0.067	0.000
41	D	41	ASP	-1	-0.780	-0.867	6.469	1.379	1.379	0.000	0.000	0.000	0.000
42	D	42	ILE	0	0.024	0.018	7.981	0.009	0.009	0.000	0.000	0.000	0.000
43	D	43	TYR	0	-0.064	-0.034	6.974	-0.167	-0.167	0.000	0.000	0.000	0.000
44	D	44	ALA	0	-0.018	-0.017	5.829	-0.115	-0.073	-0.001	-0.005	-0.035	0.000
45	D	45	LEU	0	0.026	0.003	7.699	-0.149	-0.149	0.000	0.000	0.000	0.000
46	D	46	CYS	0	-0.083	-0.036	11.111	-0.157	-0.157	0.000	0.000	0.000	0.000
47	D	47	VAL	0	-0.066	-0.033	8.206	-0.089	-0.089	0.000	0.000	0.000	0.000
48	D	48	ALA	0	-0.045	-0.014	9.883	-0.058	-0.058	0.000	0.000	0.000	0.000
49	D	49	TYR	0	-0.029	0.008	10.090	-0.107	-0.107	0.000	0.000	0.000	0.000
50	D	50	PRO	0	-0.020	-0.043	13.051	0.075	0.075	0.000	0.000	0.000	0.000
51	D	51	GLU	-1	-0.951	-0.968	16.202	0.275	0.275	0.000	0.000	0.000	0.000
52	D	52	PRO	0	0.004	0.003	14.589	0.046	0.046	0.000	0.000	0.000	0.000
53	D	53	LEU	0	0.002	0.009	12.399	-0.054	-0.054	0.000	0.000	0.000	0.000
54	D	54	GLY	0	0.045	0.018	15.796	-0.002	-0.002	0.000	0.000	0.000	0.000
55	D	55	GLU	-1	-0.810	-0.918	17.146	0.183	0.183	0.000	0.000	0.000	0.000
56	D	56	ARG	1	0.788	0.882	18.354	-0.350	-0.350	0.000	0.000	0.000	0.000
57	D	57	LEU	0	0.036	0.022	14.268	-0.016	-0.016	0.000	0.000	0.000	0.000
58	D	58	TYR	0	-0.024	0.001	18.087	-0.028	-0.028	0.000	0.000	0.000	0.000
59	D	59	THR	0	-0.009	-0.014	21.065	-0.027	-0.027	0.000	0.000	0.000	0.000
60	D	60	GLU	-1	-0.803	-0.894	19.526	0.235	0.235	0.000	0.000	0.000	0.000
61	D	61	THR	0	0.008	-0.002	19.680	-0.012	-0.012	0.000	0.000	0.000	0.000
62	D	62	LYS	1	0.926	0.962	21.844	-0.145	-0.145	0.000	0.000	0.000	0.000
63	D	63	ILE	0	-0.032	-0.011	23.808	-0.018	-0.018	0.000	0.000	0.000	0.000
64	D	64	PHE	0	-0.017	-0.007	22.876	-0.015	-0.015	0.000	0.000	0.000	0.000
65	D	65	LEU	0	0.033	0.008	24.686	-0.014	-0.014	0.000	0.000	0.000	0.000
66	D	66	GLU	-1	-0.823	-0.895	27.078	0.100	0.100	0.000	0.000	0.000	0.000
67	D	67	ASN	0	-0.046	-0.038	27.285	-0.017	-0.017	0.000	0.000	0.000	0.000
68	D	68	HIS	0	0.017	0.007	27.213	-0.004	-0.004	0.000	0.000	0.000	0.000
69	D	69	VAL	0	0.063	0.030	29.358	-0.008	-0.008	0.000	0.000	0.000	0.000
70	D	70	ARG	1	0.856	0.926	32.010	-0.103	-0.103	0.000	0.000	0.000	0.000
71	D	71	HIS	0	0.006	0.007	31.367	-0.005	-0.005	0.000	0.000	0.000	0.000
72	D	72	LEU	0	0.014	0.009	31.197	-0.005	-0.005	0.000	0.000	0.000	0.000
73	D	73	HIS	0	0.009	-0.008	34.581	-0.005	-0.005	0.000	0.000	0.000	0.000
74	D	74	LYS	1	0.861	0.929	34.849	-0.068	-0.068	0.000	0.000	0.000	0.000
75	D	75	ARG	1	0.829	0.921	34.839	-0.050	-0.050	0.000	0.000	0.000	0.000
76	D	76	VAL	0	-0.014	-0.011	37.833	-0.003	-0.003	0.000	0.000	0.000	0.000
77	D	77	LEU	0	-0.055	-0.016	40.019	-0.002	-0.002	0.000	0.000	0.000	0.000
78	D	78	GLU	-1	-0.895	-0.943	39.121	0.043	0.043	0.000	0.000	0.000	0.000
79	D	79	SER	0	0.032	0.011	43.227	0.000	0.000	0.000	0.000	0.000	0.000
80	D	80	GLU	-1	-0.853	-0.922	42.848	0.027	0.027	0.000	0.000	0.000	0.000
81	D	81	GLU	-1	-0.949	-0.976	45.798	0.025	0.025	0.000	0.000	0.000	0.000
82	D	82	GLN	0	-0.150	-0.073	44.005	-0.002	-0.002	0.000	0.000	0.000	0.000
83	D	83	VAL	0	0.120	0.062	43.934	0.002	0.002	0.000	0.000	0.000	0.000
84	D	84	LEU	0	-0.002	-0.021	43.515	-0.002	-0.002	0.000	0.000	0.000	0.000
85	D	85	VAL	0	0.054	0.023	42.224	0.001	0.001	0.000	0.000	0.000	0.000
86	D	86	MET	0	0.038	0.078	40.025	0.001	0.001	0.000	0.000	0.000	0.000
87	D	87	TYR	0	-0.001	0.010	38.646	0.003	0.003	0.000	0.000	0.000	0.000
88	D	88	HIS	0	-0.005	-0.003	38.049	0.003	0.003	0.000	0.000	0.000	0.000
89	D	89	ARG	1	0.882	0.901	36.063	-0.029	-0.029	0.000	0.000	0.000	0.000
90	D	90	TYR	0	0.020	-0.004	33.346	0.001	0.001	0.000	0.000	0.000	0.000
91	D	91	TRP	0	-0.009	0.007	33.259	0.007	0.007	0.000	0.000	0.000	0.000
92	D	92	GLU	-1	-0.930	-0.958	33.565	0.033	0.033	0.000	0.000	0.000	0.000
93	D	93	GLU	-1	-0.985	-0.993	29.671	0.055	0.055	0.000	0.000	0.000	0.000
94	D	94	TYR	0	-0.007	-0.031	28.486	0.008	0.008	0.000	0.000	0.000	0.000
95	D	95	SER	0	-0.007	-0.004	28.799	0.008	0.008	0.000	0.000	0.000	0.000
96	D	96	LYS	1	0.851	0.912	27.020	-0.038	-0.038	0.000	0.000	0.000	0.000
97	D	97	GLY	0	0.048	0.019	25.156	0.004	0.004	0.000	0.000	0.000	0.000
98	D	98	ALA	0	-0.017	-0.019	24.121	0.013	0.013	0.000	0.000	0.000	0.000
99	D	99	ASP	-1	-0.811	-0.881	24.511	0.066	0.066	0.000	0.000	0.000	0.000
100	D	100	TYR	0	-0.054	-0.028	21.393	0.003	0.003	0.000	0.000	0.000	0.000
101	D	101	MET	0	-0.005	0.001	19.869	0.023	0.023	0.000	0.000	0.000	0.000
102	D	102	ASP	-1	-0.785	-0.883	19.673	0.144	0.144	0.000	0.000	0.000	0.000
103	D	103	CYS	0	-0.135	-0.067	19.485	0.000	0.000	0.000	0.000	0.000	0.000
104	D	104	LEU	0	-0.013	-0.012	13.547	0.014	0.014	0.000	0.000	0.000	0.000
105	D	105	TYR	0	0.005	-0.040	15.084	0.072	0.072	0.000	0.000	0.000	0.000
106	D	106	ARG	1	1.010	1.019	16.633	-0.085	-0.085	0.000	0.000	0.000	0.000
107	D	107	TYR	0	-0.031	-0.025	13.299	-0.004	-0.004	0.000	0.000	0.000	0.000
108	D	108	LEU	0	0.036	0.011	15.906	-0.011	-0.011	0.000	0.000	0.000	0.000
109	D	109	ASN	0	0.011	-0.003	17.559	0.001	0.001	0.000	0.000	0.000	0.000
110	D	110	THR	0	-0.055	-0.036	18.348	-0.016	-0.016	0.000	0.000	0.000	0.000
111	D	111	GLN	0	0.003	0.000	16.239	-0.018	-0.018	0.000	0.000	0.000	0.000
112	D	112	PHE	0	-0.003	0.006	18.358	0.005	0.005	0.000	0.000	0.000	0.000
113	D	113	ILE	0	0.007	0.014	20.152	-0.010	-0.010	0.000	0.000	0.000	0.000
114	D	114	LYS	1	0.865	0.940	19.930	-0.143	-0.143	0.000	0.000	0.000	0.000
115	D	115	LYS	1	0.799	0.906	23.332	-0.188	-0.188	0.000	0.000	0.000	0.000
116	D	116	ASN	0	0.010	0.012	25.164	-0.009	-0.009	0.000	0.000	0.000	0.000
117	D	135	PRO	0	-0.010	-0.029	31.518	0.001	0.001	0.000	0.000	0.000	0.000
118	D	136	LEU	0	-0.066	-0.009	24.520	0.001	0.001	0.000	0.000	0.000	0.000
119	D	137	MET	0	0.015	0.021	27.134	-0.008	-0.008	0.000	0.000	0.000	0.000
120	D	138	GLU	-1	-0.836	-0.917	24.228	0.120	0.120	0.000	0.000	0.000	0.000
121	D	139	ILE	0	-0.012	-0.017	20.418	-0.005	-0.005	0.000	0.000	0.000	0.000
122	D	140	GLY	0	0.020	0.013	23.476	-0.006	-0.006	0.000	0.000	0.000	0.000
123	D	141	GLU	-1	-0.910	-0.961	25.854	0.080	0.080	0.000	0.000	0.000	0.000
124	D	142	LEU	0	-0.009	-0.018	25.042	-0.005	-0.005	0.000	0.000	0.000	0.000
125	D	143	ALA	0	0.028	0.013	26.351	-0.005	-0.005	0.000	0.000	0.000	0.000
126	D	144	LEU	0	-0.003	0.005	28.280	-0.008	-0.008	0.000	0.000	0.000	0.000
127	D	145	ASP	-1	-0.893	-0.947	31.268	0.077	0.077	0.000	0.000	0.000	0.000
128	D	146	MET	0	-0.021	-0.017	29.355	-0.003	-0.003	0.000	0.000	0.000	0.000
129	D	147	TRP	0	0.004	-0.008	32.421	-0.004	-0.004	0.000	0.000	0.000	0.000
130	D	148	ARG	1	0.920	0.964	34.238	-0.060	-0.060	0.000	0.000	0.000	0.000
131	D	149	LYS	1	0.867	0.925	35.001	-0.075	-0.075	0.000	0.000	0.000	0.000
132	D	150	LEU	0	-0.091	-0.030	36.141	-0.002	-0.002	0.000	0.000	0.000	0.000
133	D	151	MET	0	0.003	0.003	37.861	-0.003	-0.003	0.000	0.000	0.000	0.000
134	D	152	VAL	0	0.034	0.007	40.059	-0.003	-0.003	0.000	0.000	0.000	0.000
135	D	153	GLU	-1	-0.843	-0.896	39.110	0.062	0.062	0.000	0.000	0.000	0.000
136	D	154	PRO	0	0.003	-0.012	41.677	-0.003	-0.003	0.000	0.000	0.000	0.000
137	D	155	LEU	0	-0.048	-0.002	44.228	-0.002	-0.002	0.000	0.000	0.000	0.000
138	D	156	GLN	0	-0.040	-0.032	44.199	-0.002	-0.002	0.000	0.000	0.000	0.000
139	D	157	ALA	0	-0.057	-0.019	47.012	-0.002	-0.002	0.000	0.000	0.000	0.000
140	D	158	ILE	0	-0.017	-0.002	48.544	-0.001	-0.001	0.000	0.000	0.000	0.000
141	D	159	LEU	0	-0.066	-0.025	50.710	-0.002	-0.002	0.000	0.000	0.000	0.000

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