FMO DATABASE

FMODB ID: NNZ1Q

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1421491.271759
FMO2-HF: Nuclear repulsion	1360854.621805
FMO2-HF: Total energy	-60636.649954
FMO2-MP2: Total energy	-60810.295419

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.
-3.382	1.49	0.392	-2.427	-2.837	0.001

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 : 0.066 / q_NPA : 0.039

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	0.079	0.042	3.896	-1.324	2.149	-0.017	-1.908	-1.548	0.006
4	D	4	LYS	1	0.940	0.986	6.139	0.356	0.356	0.000	0.000	0.000	0.000
5	D	5	PRO	0	0.060	0.035	6.752	0.336	0.336	0.000	0.000	0.000	0.000
6	D	6	ARG	1	0.851	0.918	3.044	-4.183	-2.951	0.409	-0.491	-1.150	-0.005
7	D	7	VAL	0	0.039	0.038	8.077	-0.080	-0.080	0.000	0.000	0.000	0.000
8	D	8	VAL	0	-0.043	-0.038	7.252	0.372	0.372	0.000	0.000	0.000	0.000
9	D	9	ASP	-1	-0.810	-0.888	9.903	0.294	0.294	0.000	0.000	0.000	0.000
10	D	10	PHE	0	0.018	0.008	11.099	0.036	0.036	0.000	0.000	0.000	0.000
11	D	11	ASP	-1	-0.732	-0.849	13.208	0.262	0.262	0.000	0.000	0.000	0.000
12	D	12	GLU	-1	-0.962	-0.966	9.849	0.275	0.275	0.000	0.000	0.000	0.000
13	D	13	THR	0	-0.048	-0.047	8.502	-0.052	-0.052	0.000	0.000	0.000	0.000
14	D	14	TRP	0	-0.006	-0.018	10.420	-0.041	-0.041	0.000	0.000	0.000	0.000
15	D	15	ASN	0	-0.022	-0.010	13.932	-0.055	-0.055	0.000	0.000	0.000	0.000
16	D	16	LYS	1	0.849	0.924	5.850	0.243	0.243	0.000	0.000	0.000	0.000
17	D	17	LEU	0	-0.018	-0.003	11.822	-0.028	-0.028	0.000	0.000	0.000	0.000
18	D	18	LEU	0	0.019	0.009	13.230	-0.027	-0.027	0.000	0.000	0.000	0.000
19	D	19	THR	0	-0.043	-0.045	15.361	-0.023	-0.023	0.000	0.000	0.000	0.000
20	D	20	THR	0	-0.014	-0.007	13.783	-0.024	-0.024	0.000	0.000	0.000	0.000
21	D	21	ILE	0	0.005	-0.002	16.221	-0.009	-0.009	0.000	0.000	0.000	0.000
22	D	22	LYS	1	0.896	0.946	18.343	-0.068	-0.068	0.000	0.000	0.000	0.000
23	D	23	ALA	0	0.046	0.033	19.499	-0.005	-0.005	0.000	0.000	0.000	0.000
24	D	24	VAL	0	-0.041	-0.024	18.045	-0.006	-0.006	0.000	0.000	0.000	0.000
25	D	25	VAL	0	-0.045	-0.033	21.115	-0.004	-0.004	0.000	0.000	0.000	0.000
26	D	26	MET	0	-0.016	0.003	24.130	0.001	0.001	0.000	0.000	0.000	0.000
27	D	27	LEU	0	-0.045	-0.011	24.543	-0.007	-0.007	0.000	0.000	0.000	0.000
28	D	28	GLU	-1	-0.922	-0.947	23.278	0.013	0.013	0.000	0.000	0.000	0.000
29	D	29	TYR	0	-0.091	-0.068	18.902	0.002	0.002	0.000	0.000	0.000	0.000
30	D	30	VAL	0	0.025	0.010	15.993	0.003	0.003	0.000	0.000	0.000	0.000
31	D	31	GLU	-1	-0.883	-0.915	15.119	-0.152	-0.152	0.000	0.000	0.000	0.000
32	D	32	ARG	1	0.973	0.967	14.744	0.094	0.094	0.000	0.000	0.000	0.000
33	D	33	ALA	0	0.024	0.025	11.272	0.008	0.008	0.000	0.000	0.000	0.000
34	D	34	THR	0	0.030	-0.002	10.499	0.024	0.024	0.000	0.000	0.000	0.000
35	D	35	TRP	0	0.021	0.012	10.996	0.063	0.063	0.000	0.000	0.000	0.000
36	D	36	ASN	0	-0.011	-0.013	10.064	0.102	0.102	0.000	0.000	0.000	0.000
37	D	37	ASP	-1	-0.885	-0.939	6.834	-0.257	-0.257	0.000	0.000	0.000	0.000
38	D	38	ARG	1	0.803	0.906	7.480	0.212	0.212	0.000	0.000	0.000	0.000
39	D	39	PHE	0	0.006	0.011	10.209	0.098	0.098	0.000	0.000	0.000	0.000
40	D	40	SER	0	-0.069	-0.032	4.777	0.044	0.153	0.001	-0.021	-0.089	0.000
41	D	41	ASP	-1	-0.736	-0.844	6.435	0.656	0.656	0.000	0.000	0.000	0.000
42	D	42	ILE	0	0.026	0.016	7.681	0.083	0.083	0.000	0.000	0.000	0.000
43	D	43	TYR	0	-0.055	-0.033	6.869	-0.136	-0.136	0.000	0.000	0.000	0.000
44	D	44	ALA	0	-0.029	-0.025	5.544	-0.069	-0.011	-0.001	-0.007	-0.050	0.000
45	D	45	LEU	0	0.025	0.009	7.558	-0.145	-0.145	0.000	0.000	0.000	0.000
46	D	46	CYS	0	-0.064	-0.035	11.131	-0.145	-0.145	0.000	0.000	0.000	0.000
47	D	47	VAL	0	-0.069	-0.024	8.417	-0.104	-0.104	0.000	0.000	0.000	0.000
48	D	48	ALA	0	-0.003	0.003	10.398	0.034	0.034	0.000	0.000	0.000	0.000
49	D	49	TYR	0	-0.032	-0.003	10.292	-0.103	-0.103	0.000	0.000	0.000	0.000
50	D	50	PRO	0	-0.010	-0.040	13.055	0.076	0.076	0.000	0.000	0.000	0.000
51	D	51	GLU	-1	-0.949	-0.960	16.250	0.273	0.273	0.000	0.000	0.000	0.000
52	D	52	PRO	0	0.008	0.000	14.797	0.049	0.049	0.000	0.000	0.000	0.000
53	D	53	LEU	0	0.022	0.022	12.474	-0.053	-0.053	0.000	0.000	0.000	0.000
54	D	54	GLY	0	0.024	0.011	15.806	-0.024	-0.024	0.000	0.000	0.000	0.000
55	D	55	GLU	-1	-0.763	-0.879	16.922	0.163	0.163	0.000	0.000	0.000	0.000
56	D	56	ARG	1	0.741	0.843	17.909	-0.299	-0.299	0.000	0.000	0.000	0.000
57	D	57	LEU	0	0.036	0.014	14.138	-0.023	-0.023	0.000	0.000	0.000	0.000
58	D	58	TYR	0	-0.024	-0.012	17.833	-0.029	-0.029	0.000	0.000	0.000	0.000
59	D	59	THR	0	-0.030	-0.024	20.941	-0.028	-0.028	0.000	0.000	0.000	0.000
60	D	60	GLU	-1	-0.800	-0.889	19.062	0.185	0.185	0.000	0.000	0.000	0.000
61	D	61	THR	0	-0.001	-0.013	19.171	-0.015	-0.015	0.000	0.000	0.000	0.000
62	D	62	LYS	1	0.925	0.963	21.284	-0.121	-0.121	0.000	0.000	0.000	0.000
63	D	63	ILE	0	-0.011	-0.001	23.362	-0.016	-0.016	0.000	0.000	0.000	0.000
64	D	64	PHE	0	0.000	0.000	22.245	-0.012	-0.012	0.000	0.000	0.000	0.000
65	D	65	LEU	0	0.018	0.008	23.898	-0.013	-0.013	0.000	0.000	0.000	0.000
66	D	66	GLU	-1	-0.790	-0.881	26.186	0.081	0.081	0.000	0.000	0.000	0.000
67	D	67	ASN	0	-0.024	-0.003	27.283	-0.014	-0.014	0.000	0.000	0.000	0.000
68	D	68	HIS	0	0.018	0.019	26.477	-0.004	-0.004	0.000	0.000	0.000	0.000
69	D	69	VAL	0	0.046	0.020	28.602	-0.007	-0.007	0.000	0.000	0.000	0.000
70	D	70	ARG	1	0.795	0.881	31.161	-0.081	-0.081	0.000	0.000	0.000	0.000
71	D	71	HIS	0	-0.003	-0.004	30.893	-0.003	-0.003	0.000	0.000	0.000	0.000
72	D	72	LEU	0	0.015	0.000	30.769	-0.004	-0.004	0.000	0.000	0.000	0.000
73	D	73	HIS	0	0.027	0.016	34.002	-0.004	-0.004	0.000	0.000	0.000	0.000
74	D	74	LYS	1	0.855	0.935	35.300	-0.043	-0.043	0.000	0.000	0.000	0.000
75	D	75	ARG	1	0.789	0.880	34.928	-0.030	-0.030	0.000	0.000	0.000	0.000
76	D	76	VAL	0	-0.001	-0.005	37.447	-0.003	-0.003	0.000	0.000	0.000	0.000
77	D	77	LEU	0	-0.055	-0.016	40.102	-0.001	-0.001	0.000	0.000	0.000	0.000
78	D	78	GLU	-1	-0.820	-0.908	38.225	0.030	0.030	0.000	0.000	0.000	0.000
79	D	79	SER	0	0.005	0.003	42.394	-0.001	-0.001	0.000	0.000	0.000	0.000
80	D	80	GLU	-1	-0.885	-0.945	42.067	0.013	0.013	0.000	0.000	0.000	0.000
81	D	81	GLU	-1	-0.927	-0.960	45.066	0.015	0.015	0.000	0.000	0.000	0.000
82	D	82	GLN	0	-0.064	-0.023	43.392	-0.002	-0.002	0.000	0.000	0.000	0.000
83	D	83	VAL	0	0.078	0.040	43.511	0.001	0.001	0.000	0.000	0.000	0.000
84	D	84	LEU	0	0.002	0.000	43.225	-0.002	-0.002	0.000	0.000	0.000	0.000
85	D	85	VAL	0	-0.006	-0.004	42.076	0.000	0.000	0.000	0.000	0.000	0.000
86	D	86	MET	0	0.030	0.062	39.509	0.000	0.000	0.000	0.000	0.000	0.000
87	D	87	TYR	0	0.008	0.017	37.988	0.002	0.002	0.000	0.000	0.000	0.000
88	D	88	HIS	0	0.026	-0.002	37.396	0.002	0.002	0.000	0.000	0.000	0.000
89	D	89	ARG	1	0.850	0.886	35.926	-0.014	-0.014	0.000	0.000	0.000	0.000
90	D	90	TYR	0	0.042	0.000	32.681	0.000	0.000	0.000	0.000	0.000	0.000
91	D	91	TRP	0	-0.020	0.004	32.647	0.006	0.006	0.000	0.000	0.000	0.000
92	D	92	GLU	-1	-0.928	-0.960	32.744	0.017	0.017	0.000	0.000	0.000	0.000
93	D	93	GLU	-1	-0.964	-0.976	29.131	0.028	0.028	0.000	0.000	0.000	0.000
94	D	94	TYR	0	-0.005	-0.027	27.592	0.006	0.006	0.000	0.000	0.000	0.000
95	D	95	SER	0	-0.009	-0.015	27.996	0.007	0.007	0.000	0.000	0.000	0.000
96	D	96	LYS	1	0.826	0.907	26.913	-0.015	-0.015	0.000	0.000	0.000	0.000
97	D	97	GLY	0	0.067	0.025	24.608	0.000	0.000	0.000	0.000	0.000	0.000
98	D	98	ALA	0	-0.015	-0.017	23.601	0.010	0.010	0.000	0.000	0.000	0.000
99	D	99	ASP	-1	-0.837	-0.892	24.209	0.042	0.042	0.000	0.000	0.000	0.000
100	D	100	TYR	0	-0.049	-0.024	20.941	0.002	0.002	0.000	0.000	0.000	0.000
101	D	101	MET	0	0.012	0.011	19.748	0.014	0.014	0.000	0.000	0.000	0.000
102	D	102	ASP	-1	-0.794	-0.885	19.536	0.123	0.123	0.000	0.000	0.000	0.000
103	D	103	CYS	0	-0.103	-0.064	19.781	0.008	0.008	0.000	0.000	0.000	0.000
104	D	104	LEU	0	-0.034	-0.016	13.237	0.010	0.010	0.000	0.000	0.000	0.000
105	D	105	TYR	0	0.027	-0.026	15.143	0.063	0.063	0.000	0.000	0.000	0.000
106	D	106	ARG	1	0.988	1.011	16.713	-0.055	-0.055	0.000	0.000	0.000	0.000
107	D	107	TYR	0	0.001	0.001	13.127	0.003	0.003	0.000	0.000	0.000	0.000
108	D	108	LEU	0	0.039	0.027	15.572	-0.003	-0.003	0.000	0.000	0.000	0.000
109	D	109	ASN	0	-0.019	-0.029	17.184	0.001	0.001	0.000	0.000	0.000	0.000
110	D	110	THR	0	-0.041	-0.044	18.446	-0.008	-0.008	0.000	0.000	0.000	0.000
111	D	111	GLN	0	-0.030	-0.015	16.057	-0.020	-0.020	0.000	0.000	0.000	0.000
112	D	112	PHE	0	-0.049	-0.011	18.184	0.012	0.012	0.000	0.000	0.000	0.000
113	D	113	ILE	0	0.037	0.020	19.870	-0.014	-0.014	0.000	0.000	0.000	0.000
114	D	114	LYS	1	0.866	0.945	19.580	-0.166	-0.166	0.000	0.000	0.000	0.000
115	D	115	LYS	1	0.790	0.896	23.715	-0.179	-0.179	0.000	0.000	0.000	0.000
116	D	116	ASN	0	-0.035	-0.014	25.427	-0.010	-0.010	0.000	0.000	0.000	0.000
117	D	135	PRO	0	-0.016	-0.034	31.044	0.001	0.001	0.000	0.000	0.000	0.000
118	D	136	LEU	0	-0.062	-0.006	23.982	0.002	0.002	0.000	0.000	0.000	0.000
119	D	137	MET	0	0.026	0.030	26.965	-0.006	-0.006	0.000	0.000	0.000	0.000
120	D	138	GLU	-1	-0.814	-0.901	23.949	0.106	0.106	0.000	0.000	0.000	0.000
121	D	139	ILE	0	-0.015	-0.008	20.480	-0.005	-0.005	0.000	0.000	0.000	0.000
122	D	140	GLY	0	0.014	0.002	23.468	-0.007	-0.007	0.000	0.000	0.000	0.000
123	D	141	GLU	-1	-0.902	-0.953	25.975	0.068	0.068	0.000	0.000	0.000	0.000
124	D	142	LEU	0	0.002	-0.011	24.531	-0.005	-0.005	0.000	0.000	0.000	0.000
125	D	143	ALA	0	0.010	0.007	25.906	-0.004	-0.004	0.000	0.000	0.000	0.000
126	D	144	LEU	0	0.018	0.013	27.882	-0.007	-0.007	0.000	0.000	0.000	0.000
127	D	145	ASP	-1	-0.897	-0.950	31.075	0.064	0.064	0.000	0.000	0.000	0.000
128	D	146	MET	0	-0.040	-0.023	28.792	-0.002	-0.002	0.000	0.000	0.000	0.000
129	D	147	TRP	0	0.006	-0.008	31.842	-0.003	-0.003	0.000	0.000	0.000	0.000
130	D	148	ARG	1	0.930	0.972	33.662	-0.046	-0.046	0.000	0.000	0.000	0.000
131	D	149	LYS	1	0.827	0.890	34.379	-0.058	-0.058	0.000	0.000	0.000	0.000
132	D	150	LEU	0	-0.061	-0.014	35.246	-0.002	-0.002	0.000	0.000	0.000	0.000
133	D	151	MET	0	-0.003	-0.002	37.029	-0.003	-0.003	0.000	0.000	0.000	0.000
134	D	152	VAL	0	0.007	-0.009	39.654	-0.003	-0.003	0.000	0.000	0.000	0.000
135	D	153	GLU	-1	-0.786	-0.853	38.553	0.048	0.048	0.000	0.000	0.000	0.000
136	D	154	PRO	0	0.030	0.001	41.249	-0.002	-0.002	0.000	0.000	0.000	0.000
137	D	155	LEU	0	-0.056	-0.020	43.791	-0.002	-0.002	0.000	0.000	0.000	0.000
138	D	156	GLN	0	-0.057	-0.038	43.798	-0.001	-0.001	0.000	0.000	0.000	0.000
139	D	157	ALA	0	-0.028	-0.019	46.487	-0.001	-0.001	0.000	0.000	0.000	0.000
140	D	158	ILE	0	-0.049	-0.005	48.210	-0.002	-0.002	0.000	0.000	0.000	0.000
141	D	159	LEU	0	-0.053	-0.014	50.097	-0.002	-0.002	0.000	0.000	0.000	0.000

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