FMO DATABASE

FMODB ID: JLKZ9

Calculation Name: 3WZT-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WZT

Chain ID: F

ChEMBL ID:

UniProt ID: G0SB58

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptH
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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1165201.007299
FMO2-HF: Nuclear repulsion	1114298.402152
FMO2-HF: Total energy	-50902.605146
FMO2-MP2: Total energy	-51054.007263

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(F:686:VAL)

Summations of interaction energy for fragment #1(F:686:VAL)

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.
-12.928	-4.98	6.823	-5.248	-9.52	-0.031

Interaction energy analysis for fragmet #1(F:686:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.016

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	F	688	VAL	0	-0.046	-0.029	2.954	-3.676	-1.027	0.292	-1.337	-1.603	-0.007
4	F	689	ILE	0	0.017	0.020	4.584	0.653	0.735	-0.001	-0.016	-0.065	0.000
5	F	690	GLU	-1	-0.918	-0.960	8.203	-0.745	-0.745	0.000	0.000	0.000	0.000
6	F	701	ALA	0	0.001	-0.002	14.550	0.035	0.035	0.000	0.000	0.000	0.000
7	F	702	ALA	0	-0.052	-0.033	9.823	-0.056	-0.056	0.000	0.000	0.000	0.000
8	F	703	LEU	0	-0.019	-0.004	9.731	0.107	0.107	0.000	0.000	0.000	0.000
9	F	704	THR	0	0.010	0.018	4.655	-0.078	-0.024	-0.001	-0.004	-0.048	0.000
10	F	705	VAL	0	-0.019	-0.015	6.738	0.394	0.394	0.000	0.000	0.000	0.000
11	F	706	VAL	0	-0.033	-0.010	6.148	-0.478	-0.478	0.000	0.000	0.000	0.000
12	F	707	ALA	0	0.045	0.002	7.834	0.187	0.187	0.000	0.000	0.000	0.000
13	F	708	ASP	-1	-0.792	-0.886	8.849	-0.074	-0.074	0.000	0.000	0.000	0.000
14	F	709	LEU	0	-0.046	-0.039	7.736	-0.012	-0.012	0.000	0.000	0.000	0.000
15	F	710	ASP	-1	-0.861	-0.920	11.590	0.162	0.162	0.000	0.000	0.000	0.000
16	F	711	ASP	-1	-0.932	-0.952	14.376	-0.073	-0.073	0.000	0.000	0.000	0.000
17	F	712	ILE	0	-0.015	-0.013	15.480	-0.040	-0.040	0.000	0.000	0.000	0.000
18	F	713	GLU	-1	-0.814	-0.911	16.873	-0.197	-0.197	0.000	0.000	0.000	0.000
19	F	714	GLY	0	-0.004	0.006	13.280	-0.049	-0.049	0.000	0.000	0.000	0.000
20	F	715	GLN	0	-0.028	-0.045	12.593	-0.110	-0.110	0.000	0.000	0.000	0.000
21	F	716	GLU	-1	-0.928	-0.967	13.696	-0.299	-0.299	0.000	0.000	0.000	0.000
22	F	717	LEU	0	0.024	0.019	12.343	-0.045	-0.045	0.000	0.000	0.000	0.000
23	F	718	VAL	0	0.040	0.013	8.844	-0.089	-0.089	0.000	0.000	0.000	0.000
24	F	719	TYR	0	-0.013	-0.004	11.292	-0.028	-0.028	0.000	0.000	0.000	0.000
25	F	720	TYR	0	-0.048	-0.032	14.178	0.002	0.002	0.000	0.000	0.000	0.000
26	F	721	ALA	0	0.037	0.034	10.988	0.014	0.014	0.000	0.000	0.000	0.000
27	F	722	LEU	0	-0.032	-0.009	9.860	0.002	0.002	0.000	0.000	0.000	0.000
28	F	723	ARG	1	0.914	0.945	12.966	0.359	0.359	0.000	0.000	0.000	0.000
29	F	724	PHE	0	-0.001	-0.006	14.014	0.031	0.031	0.000	0.000	0.000	0.000
30	F	725	ARG	1	0.821	0.885	11.336	0.687	0.687	0.000	0.000	0.000	0.000
31	F	726	LYS	1	0.839	0.928	14.138	0.460	0.460	0.000	0.000	0.000	0.000
32	F	727	SER	0	-0.066	-0.021	16.727	0.049	0.049	0.000	0.000	0.000	0.000
33	F	728	ASN	0	-0.015	-0.007	16.474	0.044	0.044	0.000	0.000	0.000	0.000
34	F	729	ASP	-1	-0.797	-0.897	15.600	-0.507	-0.507	0.000	0.000	0.000	0.000
35	F	730	GLY	0	-0.048	-0.007	15.139	-0.029	-0.029	0.000	0.000	0.000	0.000
36	F	731	VAL	0	-0.031	-0.010	11.276	0.003	0.003	0.000	0.000	0.000	0.000
37	F	732	ARG	1	0.916	0.978	4.761	1.611	1.671	-0.001	-0.002	-0.057	0.000
38	F	733	LEU	0	-0.003	-0.003	7.421	0.018	0.018	0.000	0.000	0.000	0.000
39	F	734	ASP	-1	-0.848	-0.928	2.317	-4.617	-3.866	1.957	-1.146	-1.561	-0.006
40	F	735	ILE	0	0.009	0.001	3.040	0.278	0.999	0.034	-0.174	-0.581	0.000
41	F	736	VAL	0	0.003	-0.010	2.038	-4.347	-2.882	4.112	-1.995	-3.582	-0.020
42	F	737	HIS	0	0.003	0.010	3.858	0.131	0.231	0.007	0.022	-0.130	0.000
43	F	738	ASN	0	-0.029	-0.051	5.974	0.333	0.333	0.000	0.000	0.000	0.000
44	F	739	PRO	0	0.037	0.043	8.573	-0.043	-0.043	0.000	0.000	0.000	0.000
45	F	740	LYS	1	0.987	0.977	11.641	0.089	0.089	0.000	0.000	0.000	0.000
46	F	741	ASP	-1	-0.939	-0.957	15.027	0.151	0.151	0.000	0.000	0.000	0.000
47	F	742	THR	0	-0.004	-0.011	12.633	0.023	0.023	0.000	0.000	0.000	0.000
48	F	743	SER	0	-0.086	-0.038	14.921	0.049	0.049	0.000	0.000	0.000	0.000
49	F	744	ARG	1	0.842	0.925	13.311	-0.223	-0.223	0.000	0.000	0.000	0.000
50	F	745	SER	0	0.002	0.005	11.362	0.065	0.065	0.000	0.000	0.000	0.000
51	F	746	PRO	0	0.035	0.010	8.031	0.035	0.035	0.000	0.000	0.000	0.000
52	F	747	SER	0	-0.003	-0.030	6.966	0.049	0.049	0.000	0.000	0.000	0.000
53	F	748	VAL	0	-0.002	0.025	7.837	0.298	0.298	0.000	0.000	0.000	0.000
54	F	749	LEU	0	0.052	0.019	8.875	0.111	0.111	0.000	0.000	0.000	0.000
55	F	750	ALA	0	-0.013	0.000	3.543	-0.370	-0.169	0.006	-0.049	-0.157	0.000
56	F	751	GLN	0	-0.063	-0.054	4.501	0.381	0.428	-0.001	-0.013	-0.033	0.000
57	F	752	ARG	1	0.755	0.859	6.728	-0.629	-0.629	0.000	0.000	0.000	0.000
58	F	753	LEU	0	0.014	0.001	6.035	-0.143	-0.143	0.000	0.000	0.000	0.000
59	F	754	LYS	1	0.774	0.889	3.393	-1.827	-0.868	0.026	-0.295	-0.690	0.001
60	F	755	SER	0	-0.080	-0.045	5.729	-0.260	-0.260	0.000	0.000	0.000	0.000
61	F	756	ARG	1	0.761	0.858	9.341	-0.333	-0.333	0.000	0.000	0.000	0.000
62	F	757	GLU	-1	-0.771	-0.856	5.856	-1.397	-1.397	0.000	0.000	0.000	0.000
63	F	758	ASP	-1	-0.871	-0.924	9.055	-0.329	-0.329	0.000	0.000	0.000	0.000
64	F	759	LYS	1	0.745	0.869	12.269	0.130	0.130	0.000	0.000	0.000	0.000
65	F	760	LEU	0	0.026	0.016	13.679	-0.042	-0.042	0.000	0.000	0.000	0.000
66	F	761	LEU	0	0.010	-0.022	11.474	0.063	0.063	0.000	0.000	0.000	0.000
67	F	762	ASP	-1	-0.891	-0.931	15.760	-0.188	-0.188	0.000	0.000	0.000	0.000
68	F	763	PHE	0	-0.024	-0.019	18.653	-0.031	-0.031	0.000	0.000	0.000	0.000
69	F	764	THR	0	-0.086	-0.053	17.940	0.000	0.000	0.000	0.000	0.000	0.000
70	F	765	ARG	1	0.983	0.988	19.532	0.123	0.123	0.000	0.000	0.000	0.000
71	F	766	PHE	0	0.029	0.025	16.311	-0.015	-0.015	0.000	0.000	0.000	0.000
72	F	767	LEU	0	0.060	0.016	17.773	-0.005	-0.005	0.000	0.000	0.000	0.000
73	F	768	ASP	-1	-0.873	-0.921	17.346	-0.123	-0.123	0.000	0.000	0.000	0.000
74	F	769	LEU	0	-0.012	-0.002	11.023	0.011	0.011	0.000	0.000	0.000	0.000
75	F	770	GLU	-1	-0.862	-0.943	14.167	-0.058	-0.058	0.000	0.000	0.000	0.000
76	F	771	THR	0	-0.051	-0.030	16.043	0.050	0.050	0.000	0.000	0.000	0.000
77	F	772	ALA	0	-0.050	-0.007	12.034	0.058	0.058	0.000	0.000	0.000	0.000
78	F	773	LEU	0	0.039	0.031	9.855	0.088	0.088	0.000	0.000	0.000	0.000
79	F	774	GLU	-1	-0.809	-0.881	12.624	0.271	0.271	0.000	0.000	0.000	0.000
80	F	775	THR	0	-0.035	-0.031	15.106	0.001	0.001	0.000	0.000	0.000	0.000
81	F	776	GLY	0	-0.018	0.003	14.718	0.029	0.029	0.000	0.000	0.000	0.000
82	F	777	GLU	-1	-0.828	-0.903	14.347	0.481	0.481	0.000	0.000	0.000	0.000
83	F	778	PHE	0	-0.037	-0.025	11.087	0.034	0.034	0.000	0.000	0.000	0.000
84	F	779	GLU	-1	-0.895	-0.950	13.262	0.499	0.499	0.000	0.000	0.000	0.000
85	F	780	PRO	0	-0.035	-0.015	12.125	0.188	0.188	0.000	0.000	0.000	0.000
86	F	781	ASP	-1	-0.852	-0.915	8.149	1.954	1.954	0.000	0.000	0.000	0.000
87	F	782	VAL	0	0.035	-0.006	10.049	0.022	0.022	0.000	0.000	0.000	0.000
88	F	783	ALA	0	-0.004	0.005	9.922	-0.102	-0.102	0.000	0.000	0.000	0.000
89	F	784	TYR	0	0.000	0.025	2.587	-1.098	-0.239	0.393	-0.239	-1.013	0.001
90	F	785	ASP	-1	-0.726	-0.854	7.331	0.709	0.709	0.000	0.000	0.000	0.000
91	F	786	ALA	0	-0.054	-0.025	9.549	-0.176	-0.176	0.000	0.000	0.000	0.000
92	F	787	SER	0	-0.058	-0.061	6.534	-0.159	-0.159	0.000	0.000	0.000	0.000
93	F	788	LEU	0	0.010	0.009	5.785	-0.210	-0.210	0.000	0.000	0.000	0.000
94	F	789	ALA	0	0.022	0.010	7.751	-0.175	-0.175	0.000	0.000	0.000	0.000
95	F	790	ASN	0	-0.024	-0.020	10.668	-0.090	-0.090	0.000	0.000	0.000	0.000
96	F	791	PHE	0	0.001	0.014	7.341	-0.092	-0.092	0.000	0.000	0.000	0.000
97	F	792	LEU	0	-0.002	0.035	9.529	-0.078	-0.078	0.000	0.000	0.000	0.000
98	F	793	ALA	0	-0.002	0.008	11.363	-0.023	-0.023	0.000	0.000	0.000	0.000
99	F	794	SER	0	-0.106	-0.060	12.337	-0.027	-0.027	0.000	0.000	0.000	0.000
100	F	795	SER	0	-0.053	-0.051	11.060	-0.034	-0.034	0.000	0.000	0.000	0.000
101	F	796	ASN	0	-0.076	-0.041	13.524	0.006	0.006	0.000	0.000	0.000	0.000
102	F	797	MET	0	-0.027	0.009	12.302	0.005	0.005	0.000	0.000	0.000	0.000
103	F	798	LYS	1	0.883	0.936	14.305	0.160	0.160	0.000	0.000	0.000	0.000
104	F	799	ALA	0	0.046	0.017	12.350	-0.040	-0.040	0.000	0.000	0.000	0.000
105	F	800	GLY	0	-0.021	-0.016	12.257	0.015	0.015	0.000	0.000	0.000	0.000
106	F	801	ASP	-1	-0.913	-0.936	13.270	-0.231	-0.231	0.000	0.000	0.000	0.000
107	F	802	ASN	0	0.048	0.033	11.833	-0.094	-0.094	0.000	0.000	0.000	0.000
108	F	803	PHE	0	0.017	-0.014	9.705	0.042	0.042	0.000	0.000	0.000	0.000
109	F	804	VAL	0	0.053	0.036	10.591	-0.146	-0.146	0.000	0.000	0.000	0.000
110	F	805	ILE	0	-0.033	-0.012	8.027	0.166	0.166	0.000	0.000	0.000	0.000
111	F	806	LEU	0	0.055	0.034	10.439	-0.121	-0.121	0.000	0.000	0.000	0.000
112	F	807	ASN	0	-0.032	-0.028	12.334	0.059	0.059	0.000	0.000	0.000	0.000
113	F	808	GLY	0	0.020	0.010	12.296	0.071	0.071	0.000	0.000	0.000	0.000
114	F	809	ARG	1	0.903	0.950	13.774	0.368	0.368	0.000	0.000	0.000	0.000
115	F	810	VAL	0	0.010	0.013	12.674	-0.048	-0.048	0.000	0.000	0.000	0.000
116	F	811	LEU	0	-0.076	-0.040	14.377	0.076	0.076	0.000	0.000	0.000	0.000
117	F	812	GLY	0	0.068	0.040	15.272	-0.049	-0.049	0.000	0.000	0.000	0.000
118	F	813	PRO	0	-0.046	-0.040	15.921	0.017	0.017	0.000	0.000	0.000	0.000
119	F	814	ILE	0	-0.036	-0.009	14.917	0.019	0.019	0.000	0.000	0.000	0.000
120	F	815	THR	0	-0.036	-0.018	17.724	0.004	0.004	0.000	0.000	0.000	0.000
121	F	816	SER	0	0.007	-0.008	20.391	-0.010	-0.010	0.000	0.000	0.000	0.000
122	F	817	ALA	0	-0.070	-0.042	22.272	0.017	0.017	0.000	0.000	0.000	0.000
123	F	818	ASP	-1	-0.887	-0.938	24.429	-0.180	-0.180	0.000	0.000	0.000	0.000
124	F	819	ASP	-1	-0.847	-0.909	17.925	-0.339	-0.339	0.000	0.000	0.000	0.000
125	F	820	PHE	0	-0.063	-0.034	17.989	0.017	0.017	0.000	0.000	0.000	0.000
126	F	821	LYS	1	0.887	0.928	18.023	0.187	0.187	0.000	0.000	0.000	0.000
127	F	822	LYS	1	0.866	0.926	18.292	0.321	0.321	0.000	0.000	0.000	0.000
128	F	823	GLU	-1	-0.904	-0.949	19.223	-0.275	-0.275	0.000	0.000	0.000	0.000
129	F	824	ASP	-1	-0.885	-0.950	19.689	-0.293	-0.293	0.000	0.000	0.000	0.000
130	F	825	PHE	0	-0.030	-0.026	12.778	-0.028	-0.028	0.000	0.000	0.000	0.000
131	F	826	GLU	-1	-0.952	-0.973	17.604	-0.334	-0.334	0.000	0.000	0.000	0.000
132	F	827	VAL	0	-0.131	-0.034	19.420	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:686:VAL)