FMO DATABASE

FMODB ID: 39G5L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1166704.64638
FMO2-HF: Nuclear repulsion	1115801.35104
FMO2-HF: Total energy	-50903.295341
FMO2-MP2: Total energy	-51054.744021

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.
-10.608	-2.605	4.087	-3.85	-8.237	-0.019

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 : -0.020

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	-0.062	-0.037	3.400	-2.894	-0.626	0.066	-1.028	-1.306	-0.002
4	F	689	ILE	0	0.001	0.013	4.845	0.628	0.696	-0.001	-0.010	-0.057	0.000
5	F	690	GLU	-1	-0.813	-0.906	7.853	-0.991	-0.991	0.000	0.000	0.000	0.000
6	F	701	ALA	0	-0.002	-0.002	14.673	0.031	0.031	0.000	0.000	0.000	0.000
7	F	702	ALA	0	-0.052	-0.038	9.888	-0.055	-0.055	0.000	0.000	0.000	0.000
8	F	703	LEU	0	-0.016	0.000	9.945	0.099	0.099	0.000	0.000	0.000	0.000
9	F	704	THR	0	0.000	-0.008	4.884	-0.026	-0.026	0.000	0.000	0.000	0.000
10	F	705	VAL	0	-0.012	-0.009	7.060	0.343	0.343	0.000	0.000	0.000	0.000
11	F	706	VAL	0	-0.040	-0.013	6.198	-0.397	-0.397	0.000	0.000	0.000	0.000
12	F	707	ALA	0	0.042	0.008	7.832	0.160	0.160	0.000	0.000	0.000	0.000
13	F	708	ASP	-1	-0.740	-0.851	8.869	-0.044	-0.044	0.000	0.000	0.000	0.000
14	F	709	LEU	0	-0.010	-0.030	8.002	-0.007	-0.007	0.000	0.000	0.000	0.000
15	F	710	ASP	-1	-0.817	-0.902	11.580	0.171	0.171	0.000	0.000	0.000	0.000
16	F	711	ASP	-1	-0.851	-0.894	14.363	-0.062	-0.062	0.000	0.000	0.000	0.000
17	F	712	ILE	0	0.011	-0.001	15.477	-0.036	-0.036	0.000	0.000	0.000	0.000
18	F	713	GLU	-1	-0.798	-0.879	17.047	-0.172	-0.172	0.000	0.000	0.000	0.000
19	F	714	GLY	0	0.009	0.013	13.292	-0.043	-0.043	0.000	0.000	0.000	0.000
20	F	715	GLN	0	-0.041	-0.048	12.750	-0.097	-0.097	0.000	0.000	0.000	0.000
21	F	716	GLU	-1	-0.885	-0.921	13.869	-0.275	-0.275	0.000	0.000	0.000	0.000
22	F	717	LEU	0	0.019	0.018	12.600	-0.041	-0.041	0.000	0.000	0.000	0.000
23	F	718	VAL	0	0.045	0.016	8.782	-0.076	-0.076	0.000	0.000	0.000	0.000
24	F	719	TYR	0	0.008	0.002	11.414	-0.030	-0.030	0.000	0.000	0.000	0.000
25	F	720	TYR	0	-0.057	-0.071	14.302	-0.003	-0.003	0.000	0.000	0.000	0.000
26	F	721	ALA	0	0.030	0.030	11.079	0.009	0.009	0.000	0.000	0.000	0.000
27	F	722	LEU	0	-0.021	-0.005	9.766	-0.006	-0.006	0.000	0.000	0.000	0.000
28	F	723	ARG	1	0.879	0.938	13.027	0.328	0.328	0.000	0.000	0.000	0.000
29	F	724	PHE	0	0.006	-0.005	14.241	0.024	0.024	0.000	0.000	0.000	0.000
30	F	725	ARG	1	0.815	0.884	11.522	0.660	0.660	0.000	0.000	0.000	0.000
31	F	726	LYS	1	0.805	0.907	14.521	0.393	0.393	0.000	0.000	0.000	0.000
32	F	727	SER	0	-0.051	-0.006	17.124	0.055	0.055	0.000	0.000	0.000	0.000
33	F	728	ASN	0	-0.032	-0.020	16.802	0.047	0.047	0.000	0.000	0.000	0.000
34	F	729	ASP	-1	-0.786	-0.890	15.768	-0.487	-0.487	0.000	0.000	0.000	0.000
35	F	730	GLY	0	-0.069	-0.014	15.393	-0.023	-0.023	0.000	0.000	0.000	0.000
36	F	731	VAL	0	-0.037	-0.018	11.568	0.005	0.005	0.000	0.000	0.000	0.000
37	F	732	ARG	1	0.781	0.887	4.279	1.690	1.756	-0.001	-0.004	-0.061	0.000
38	F	733	LEU	0	-0.006	-0.002	7.688	0.014	0.014	0.000	0.000	0.000	0.000
39	F	734	ASP	-1	-0.792	-0.869	2.584	-3.623	-2.925	0.698	-0.403	-0.993	-0.001
40	F	735	ILE	0	0.002	-0.003	3.035	0.323	0.952	0.029	-0.154	-0.503	0.000
41	F	736	VAL	0	-0.004	-0.012	2.179	-4.127	-1.832	2.377	-1.585	-3.087	-0.016
42	F	737	HIS	0	-0.025	0.011	3.868	0.088	0.174	0.007	0.022	-0.114	0.000
43	F	738	ASN	0	-0.032	-0.057	5.984	0.296	0.296	0.000	0.000	0.000	0.000
44	F	739	PRO	0	0.010	0.025	8.611	-0.040	-0.040	0.000	0.000	0.000	0.000
45	F	740	LYS	1	0.829	0.883	11.661	0.090	0.090	0.000	0.000	0.000	0.000
46	F	741	ASP	-1	-0.895	-0.924	15.057	0.152	0.152	0.000	0.000	0.000	0.000
47	F	742	THR	0	-0.033	-0.023	12.644	0.023	0.023	0.000	0.000	0.000	0.000
48	F	743	SER	0	-0.111	-0.063	14.930	0.047	0.047	0.000	0.000	0.000	0.000
49	F	744	ARG	1	0.815	0.894	13.253	-0.202	-0.202	0.000	0.000	0.000	0.000
50	F	745	SER	0	-0.008	-0.035	11.360	0.053	0.053	0.000	0.000	0.000	0.000
51	F	746	PRO	0	0.045	0.015	8.054	0.027	0.027	0.000	0.000	0.000	0.000
52	F	747	SER	0	-0.026	-0.022	6.922	0.070	0.070	0.000	0.000	0.000	0.000
53	F	748	VAL	0	0.005	0.016	7.841	0.275	0.275	0.000	0.000	0.000	0.000
54	F	749	LEU	0	0.046	0.013	8.971	0.095	0.095	0.000	0.000	0.000	0.000
55	F	750	ALA	0	-0.017	0.001	3.587	-0.366	-0.168	0.005	-0.048	-0.154	0.000
56	F	751	GLN	0	-0.038	-0.033	4.518	0.295	0.335	-0.001	-0.012	-0.027	0.000
57	F	752	ARG	1	0.759	0.865	6.745	-0.597	-0.597	0.000	0.000	0.000	0.000
58	F	753	LEU	0	0.012	0.005	5.914	-0.137	-0.137	0.000	0.000	0.000	0.000
59	F	754	LYS	1	0.780	0.885	3.822	-0.785	-0.112	0.005	-0.209	-0.469	0.000
60	F	755	SER	0	-0.072	-0.046	5.758	-0.241	-0.241	0.000	0.000	0.000	0.000
61	F	756	ARG	1	0.762	0.862	9.361	-0.307	-0.307	0.000	0.000	0.000	0.000
62	F	757	GLU	-1	-0.752	-0.826	5.847	-1.564	-1.564	0.000	0.000	0.000	0.000
63	F	758	ASP	-1	-0.880	-0.930	9.081	-0.309	-0.309	0.000	0.000	0.000	0.000
64	F	759	LYS	1	0.732	0.864	12.175	0.138	0.138	0.000	0.000	0.000	0.000
65	F	760	LEU	0	0.025	0.012	13.630	-0.038	-0.038	0.000	0.000	0.000	0.000
66	F	761	LEU	0	0.023	-0.008	11.623	0.066	0.066	0.000	0.000	0.000	0.000
67	F	762	ASP	-1	-0.893	-0.922	15.783	-0.175	-0.175	0.000	0.000	0.000	0.000
68	F	763	PHE	0	-0.014	-0.030	18.690	-0.027	-0.027	0.000	0.000	0.000	0.000
69	F	764	THR	0	-0.072	-0.042	17.930	-0.001	-0.001	0.000	0.000	0.000	0.000
70	F	765	ARG	1	0.877	0.941	19.742	0.113	0.113	0.000	0.000	0.000	0.000
71	F	766	PHE	0	0.050	0.026	16.491	-0.015	-0.015	0.000	0.000	0.000	0.000
72	F	767	LEU	0	0.076	0.029	17.950	-0.005	-0.005	0.000	0.000	0.000	0.000
73	F	768	ASP	-1	-0.818	-0.891	17.608	-0.122	-0.122	0.000	0.000	0.000	0.000
74	F	769	LEU	0	0.001	0.009	11.340	0.010	0.010	0.000	0.000	0.000	0.000
75	F	770	GLU	-1	-0.864	-0.938	14.178	-0.057	-0.057	0.000	0.000	0.000	0.000
76	F	771	THR	0	-0.052	-0.041	16.053	0.046	0.046	0.000	0.000	0.000	0.000
77	F	772	ALA	0	-0.041	-0.001	12.084	0.054	0.054	0.000	0.000	0.000	0.000
78	F	773	LEU	0	0.034	0.030	9.898	0.080	0.080	0.000	0.000	0.000	0.000
79	F	774	GLU	-1	-0.788	-0.866	12.634	0.256	0.256	0.000	0.000	0.000	0.000
80	F	775	THR	0	-0.033	-0.026	15.163	-0.006	-0.006	0.000	0.000	0.000	0.000
81	F	776	GLY	0	-0.033	-0.008	15.212	0.028	0.028	0.000	0.000	0.000	0.000
82	F	777	GLU	-1	-0.852	-0.925	14.471	0.417	0.417	0.000	0.000	0.000	0.000
83	F	778	PHE	0	-0.027	-0.015	11.223	0.018	0.018	0.000	0.000	0.000	0.000
84	F	779	GLU	-1	-0.898	-0.947	13.259	0.476	0.476	0.000	0.000	0.000	0.000
85	F	780	PRO	0	-0.020	-0.010	12.157	0.179	0.179	0.000	0.000	0.000	0.000
86	F	781	ASP	-1	-0.856	-0.922	7.850	1.874	1.874	0.000	0.000	0.000	0.000
87	F	782	VAL	0	0.029	-0.010	10.029	0.018	0.018	0.000	0.000	0.000	0.000
88	F	783	ALA	0	-0.011	0.004	9.965	-0.099	-0.099	0.000	0.000	0.000	0.000
89	F	784	TYR	0	0.004	0.015	2.471	-1.370	-0.388	0.903	-0.419	-1.466	0.000
90	F	785	ASP	-1	-0.725	-0.838	7.213	0.671	0.671	0.000	0.000	0.000	0.000
91	F	786	ALA	0	-0.045	-0.021	9.514	-0.164	-0.164	0.000	0.000	0.000	0.000
92	F	787	SER	0	-0.053	-0.044	6.539	-0.167	-0.167	0.000	0.000	0.000	0.000
93	F	788	LEU	0	0.012	0.009	5.736	-0.198	-0.198	0.000	0.000	0.000	0.000
94	F	789	ALA	0	0.016	0.010	7.656	-0.160	-0.160	0.000	0.000	0.000	0.000
95	F	790	ASN	0	-0.026	-0.023	10.687	-0.091	-0.091	0.000	0.000	0.000	0.000
96	F	791	PHE	0	0.020	0.034	7.024	-0.088	-0.088	0.000	0.000	0.000	0.000
97	F	792	LEU	0	0.004	0.031	9.377	-0.071	-0.071	0.000	0.000	0.000	0.000
98	F	793	ALA	0	-0.004	0.007	11.315	-0.023	-0.023	0.000	0.000	0.000	0.000
99	F	794	SER	0	-0.102	-0.070	12.420	-0.027	-0.027	0.000	0.000	0.000	0.000
100	F	795	SER	0	-0.063	-0.051	11.030	-0.031	-0.031	0.000	0.000	0.000	0.000
101	F	796	ASN	0	-0.062	-0.033	13.515	0.002	0.002	0.000	0.000	0.000	0.000
102	F	797	MET	0	-0.008	0.022	12.264	0.007	0.007	0.000	0.000	0.000	0.000
103	F	798	LYS	1	0.814	0.899	14.365	0.162	0.162	0.000	0.000	0.000	0.000
104	F	799	ALA	0	0.044	0.021	12.388	-0.037	-0.037	0.000	0.000	0.000	0.000
105	F	800	GLY	0	0.010	-0.002	12.304	0.012	0.012	0.000	0.000	0.000	0.000
106	F	801	ASP	-1	-0.903	-0.930	13.217	-0.205	-0.205	0.000	0.000	0.000	0.000
107	F	802	ASN	0	0.029	0.019	11.797	-0.077	-0.077	0.000	0.000	0.000	0.000
108	F	803	PHE	0	0.024	-0.011	9.521	0.034	0.034	0.000	0.000	0.000	0.000
109	F	804	VAL	0	0.049	0.032	10.609	-0.126	-0.126	0.000	0.000	0.000	0.000
110	F	805	ILE	0	-0.038	-0.014	8.502	0.141	0.141	0.000	0.000	0.000	0.000
111	F	806	LEU	0	0.056	0.035	10.593	-0.112	-0.112	0.000	0.000	0.000	0.000
112	F	807	ASN	0	-0.024	-0.020	12.447	0.048	0.048	0.000	0.000	0.000	0.000
113	F	808	GLY	0	0.024	0.013	12.322	0.065	0.065	0.000	0.000	0.000	0.000
114	F	809	ARG	1	0.853	0.927	13.768	0.348	0.348	0.000	0.000	0.000	0.000
115	F	810	VAL	0	0.018	0.018	12.846	-0.041	-0.041	0.000	0.000	0.000	0.000
116	F	811	LEU	0	-0.041	-0.029	14.510	0.071	0.071	0.000	0.000	0.000	0.000
117	F	812	GLY	0	0.073	0.044	15.297	-0.043	-0.043	0.000	0.000	0.000	0.000
118	F	813	PRO	0	-0.050	-0.041	15.920	0.014	0.014	0.000	0.000	0.000	0.000
119	F	814	ILE	0	-0.046	-0.014	15.103	0.017	0.017	0.000	0.000	0.000	0.000
120	F	815	THR	0	-0.020	-0.008	17.709	0.004	0.004	0.000	0.000	0.000	0.000
121	F	816	SER	0	-0.011	-0.044	20.330	-0.009	-0.009	0.000	0.000	0.000	0.000
122	F	817	ALA	0	-0.074	-0.039	22.236	0.016	0.016	0.000	0.000	0.000	0.000
123	F	818	ASP	-1	-0.874	-0.930	24.565	-0.162	-0.162	0.000	0.000	0.000	0.000
124	F	819	ASP	-1	-0.834	-0.894	18.002	-0.301	-0.301	0.000	0.000	0.000	0.000
125	F	820	PHE	0	-0.058	-0.032	18.169	0.016	0.016	0.000	0.000	0.000	0.000
126	F	821	LYS	1	0.838	0.893	18.320	0.180	0.180	0.000	0.000	0.000	0.000
127	F	822	LYS	1	0.773	0.864	18.243	0.288	0.288	0.000	0.000	0.000	0.000
128	F	823	GLU	-1	-0.886	-0.954	19.263	-0.263	-0.263	0.000	0.000	0.000	0.000
129	F	824	ASP	-1	-0.831	-0.908	19.815	-0.267	-0.267	0.000	0.000	0.000	0.000
130	F	825	PHE	0	-0.036	-0.005	12.740	-0.023	-0.023	0.000	0.000	0.000	0.000
131	F	826	GLU	-1	-0.857	-0.904	17.898	-0.316	-0.316	0.000	0.000	0.000	0.000
132	F	827	VAL	0	-0.166	-0.089	20.018	0.012	0.012	0.000	0.000	0.000	0.000

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