FMO DATABASE

FMODB ID: LZR29

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1168323.052172
FMO2-HF: Nuclear repulsion	1117419.421422
FMO2-HF: Total energy	-50903.63075
FMO2-MP2: Total energy	-51055.080119

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.
-12.213	-4.179	3.697	-3.849	-7.881	-0.017

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 : -0.005 / q_NPA : -0.012

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	-0.035	2.990	-3.186	-1.033	0.085	-0.883	-1.355	-0.001
4	F	689	ILE	0	0.008	0.010	4.766	0.725	0.796	-0.001	-0.011	-0.058	0.000
5	F	690	GLU	-1	-0.794	-0.874	6.887	-1.087	-1.087	0.000	0.000	0.000	0.000
6	F	701	ALA	0	-0.001	0.001	14.717	0.032	0.032	0.000	0.000	0.000	0.000
7	F	702	ALA	0	-0.057	-0.034	9.452	-0.051	-0.051	0.000	0.000	0.000	0.000
8	F	703	LEU	0	-0.014	-0.010	9.404	0.146	0.146	0.000	0.000	0.000	0.000
9	F	704	THR	0	-0.008	-0.005	4.900	0.021	0.021	0.000	0.000	0.000	0.000
10	F	705	VAL	0	-0.034	-0.030	6.728	0.429	0.429	0.000	0.000	0.000	0.000
11	F	706	VAL	0	-0.017	-0.005	6.294	-0.425	-0.425	0.000	0.000	0.000	0.000
12	F	707	ALA	0	0.042	0.017	8.158	0.157	0.157	0.000	0.000	0.000	0.000
13	F	708	ASP	-1	-0.722	-0.852	9.416	-0.061	-0.061	0.000	0.000	0.000	0.000
14	F	709	LEU	0	-0.017	-0.032	8.040	-0.023	-0.023	0.000	0.000	0.000	0.000
15	F	710	ASP	-1	-0.803	-0.893	11.917	0.159	0.159	0.000	0.000	0.000	0.000
16	F	711	ASP	-1	-0.831	-0.882	14.850	-0.095	-0.095	0.000	0.000	0.000	0.000
17	F	712	ILE	0	-0.008	-0.009	15.897	-0.031	-0.031	0.000	0.000	0.000	0.000
18	F	713	GLU	-1	-0.788	-0.878	17.428	-0.194	-0.194	0.000	0.000	0.000	0.000
19	F	714	GLY	0	0.010	0.014	13.674	-0.046	-0.046	0.000	0.000	0.000	0.000
20	F	715	GLN	0	-0.043	-0.041	12.798	-0.109	-0.109	0.000	0.000	0.000	0.000
21	F	716	GLU	-1	-0.892	-0.932	14.050	-0.301	-0.301	0.000	0.000	0.000	0.000
22	F	717	LEU	0	0.013	0.016	12.804	-0.042	-0.042	0.000	0.000	0.000	0.000
23	F	718	VAL	0	0.033	0.010	9.055	-0.081	-0.081	0.000	0.000	0.000	0.000
24	F	719	TYR	0	0.009	-0.001	11.621	-0.029	-0.029	0.000	0.000	0.000	0.000
25	F	720	TYR	0	-0.050	-0.053	14.629	0.015	0.015	0.000	0.000	0.000	0.000
26	F	721	ALA	0	0.026	0.023	11.265	0.014	0.014	0.000	0.000	0.000	0.000
27	F	722	LEU	0	-0.005	-0.001	10.027	-0.013	-0.013	0.000	0.000	0.000	0.000
28	F	723	ARG	1	0.877	0.942	13.184	0.364	0.364	0.000	0.000	0.000	0.000
29	F	724	PHE	0	0.001	0.008	13.988	0.034	0.034	0.000	0.000	0.000	0.000
30	F	725	ARG	1	0.803	0.864	11.255	0.739	0.739	0.000	0.000	0.000	0.000
31	F	726	LYS	1	0.799	0.897	14.306	0.403	0.403	0.000	0.000	0.000	0.000
32	F	727	SER	0	-0.078	-0.019	16.994	0.065	0.065	0.000	0.000	0.000	0.000
33	F	728	ASN	0	-0.065	-0.035	17.058	0.066	0.066	0.000	0.000	0.000	0.000
34	F	729	ASP	-1	-0.789	-0.887	15.605	-0.515	-0.515	0.000	0.000	0.000	0.000
35	F	730	GLY	0	-0.066	-0.013	15.225	-0.026	-0.026	0.000	0.000	0.000	0.000
36	F	731	VAL	0	-0.040	-0.026	11.651	0.010	0.010	0.000	0.000	0.000	0.000
37	F	732	ARG	1	0.787	0.876	4.217	1.803	1.876	-0.001	-0.006	-0.066	0.000
38	F	733	LEU	0	-0.004	0.000	7.699	0.013	0.013	0.000	0.000	0.000	0.000
39	F	734	ASP	-1	-0.821	-0.882	2.754	-4.650	-3.518	0.403	-0.496	-1.039	-0.003
40	F	735	ILE	0	0.019	0.006	3.028	0.522	1.117	0.027	-0.141	-0.482	0.000
41	F	736	VAL	0	-0.027	-0.016	2.225	-4.492	-2.379	2.493	-1.596	-3.010	-0.017
42	F	737	HIS	0	-0.032	0.003	3.908	0.083	0.153	0.003	0.002	-0.075	0.000
43	F	738	ASN	0	-0.006	-0.042	6.444	0.283	0.283	0.000	0.000	0.000	0.000
44	F	739	PRO	0	-0.014	0.016	9.043	-0.038	-0.038	0.000	0.000	0.000	0.000
45	F	740	LYS	1	0.812	0.863	12.187	0.106	0.106	0.000	0.000	0.000	0.000
46	F	741	ASP	-1	-0.886	-0.900	15.525	0.136	0.136	0.000	0.000	0.000	0.000
47	F	742	THR	0	-0.043	-0.041	13.181	0.017	0.017	0.000	0.000	0.000	0.000
48	F	743	SER	0	-0.109	-0.069	15.483	0.044	0.044	0.000	0.000	0.000	0.000
49	F	744	ARG	1	0.797	0.874	13.739	-0.164	-0.164	0.000	0.000	0.000	0.000
50	F	745	SER	0	-0.016	-0.042	11.840	0.036	0.036	0.000	0.000	0.000	0.000
51	F	746	PRO	0	0.035	0.011	8.430	0.039	0.039	0.000	0.000	0.000	0.000
52	F	747	SER	0	-0.016	-0.019	7.148	0.078	0.078	0.000	0.000	0.000	0.000
53	F	748	VAL	0	-0.010	0.014	7.814	0.312	0.312	0.000	0.000	0.000	0.000
54	F	749	LEU	0	0.047	0.013	9.255	0.074	0.074	0.000	0.000	0.000	0.000
55	F	750	ALA	0	-0.018	0.006	3.777	-0.285	-0.155	0.001	-0.029	-0.102	0.000
56	F	751	GLN	0	-0.043	-0.034	5.072	0.280	0.281	-0.001	-0.003	0.003	0.000
57	F	752	ARG	1	0.728	0.840	7.266	-0.522	-0.522	0.000	0.000	0.000	0.000
58	F	753	LEU	0	0.031	0.018	6.231	-0.178	-0.178	0.000	0.000	0.000	0.000
59	F	754	LYS	1	0.781	0.875	3.504	-1.547	-0.514	0.017	-0.413	-0.636	0.001
60	F	755	SER	0	-0.083	-0.054	6.109	-0.233	-0.233	0.000	0.000	0.000	0.000
61	F	756	ARG	1	0.768	0.868	9.148	-0.332	-0.332	0.000	0.000	0.000	0.000
62	F	757	GLU	-1	-0.757	-0.834	5.740	-1.272	-1.324	-0.001	-0.011	0.063	0.000
63	F	758	ASP	-1	-0.897	-0.945	9.271	-0.208	-0.208	0.000	0.000	0.000	0.000
64	F	759	LYS	1	0.745	0.878	12.587	0.122	0.122	0.000	0.000	0.000	0.000
65	F	760	LEU	0	0.037	0.017	13.825	-0.054	-0.054	0.000	0.000	0.000	0.000
66	F	761	LEU	0	0.022	-0.001	11.708	0.068	0.068	0.000	0.000	0.000	0.000
67	F	762	ASP	-1	-0.888	-0.924	15.820	-0.176	-0.176	0.000	0.000	0.000	0.000
68	F	763	PHE	0	-0.006	-0.017	18.768	-0.026	-0.026	0.000	0.000	0.000	0.000
69	F	764	THR	0	-0.071	-0.036	18.335	-0.002	-0.002	0.000	0.000	0.000	0.000
70	F	765	ARG	1	0.887	0.935	20.239	0.116	0.116	0.000	0.000	0.000	0.000
71	F	766	PHE	0	0.040	0.025	16.703	-0.010	-0.010	0.000	0.000	0.000	0.000
72	F	767	LEU	0	0.094	0.037	18.223	-0.008	-0.008	0.000	0.000	0.000	0.000
73	F	768	ASP	-1	-0.823	-0.889	17.827	-0.129	-0.129	0.000	0.000	0.000	0.000
74	F	769	LEU	0	0.003	0.003	11.594	0.011	0.011	0.000	0.000	0.000	0.000
75	F	770	GLU	-1	-0.858	-0.931	14.394	-0.072	-0.072	0.000	0.000	0.000	0.000
76	F	771	THR	0	-0.061	-0.049	16.324	0.050	0.050	0.000	0.000	0.000	0.000
77	F	772	ALA	0	-0.050	-0.013	12.153	0.055	0.055	0.000	0.000	0.000	0.000
78	F	773	LEU	0	0.021	0.023	10.338	0.070	0.070	0.000	0.000	0.000	0.000
79	F	774	GLU	-1	-0.785	-0.853	12.975	0.246	0.246	0.000	0.000	0.000	0.000
80	F	775	THR	0	-0.028	-0.031	15.394	0.001	0.001	0.000	0.000	0.000	0.000
81	F	776	GLY	0	-0.032	-0.006	15.218	0.030	0.030	0.000	0.000	0.000	0.000
82	F	777	GLU	-1	-0.831	-0.906	14.754	0.389	0.389	0.000	0.000	0.000	0.000
83	F	778	PHE	0	-0.029	-0.017	11.587	0.040	0.040	0.000	0.000	0.000	0.000
84	F	779	GLU	-1	-0.888	-0.943	13.545	0.466	0.466	0.000	0.000	0.000	0.000
85	F	780	PRO	0	-0.013	-0.008	12.403	0.173	0.173	0.000	0.000	0.000	0.000
86	F	781	ASP	-1	-0.830	-0.901	8.036	1.667	1.667	0.000	0.000	0.000	0.000
87	F	782	VAL	0	0.016	-0.015	10.173	0.027	0.027	0.000	0.000	0.000	0.000
88	F	783	ALA	0	-0.022	-0.004	9.508	-0.120	-0.120	0.000	0.000	0.000	0.000
89	F	784	TYR	0	-0.001	0.017	2.386	-1.063	-0.348	0.672	-0.262	-1.124	0.003
90	F	785	ASP	-1	-0.739	-0.836	7.111	0.569	0.569	0.000	0.000	0.000	0.000
91	F	786	ALA	0	-0.017	-0.012	9.720	-0.163	-0.163	0.000	0.000	0.000	0.000
92	F	787	SER	0	-0.043	-0.033	6.466	-0.169	-0.169	0.000	0.000	0.000	0.000
93	F	788	LEU	0	0.006	0.011	6.179	-0.196	-0.196	0.000	0.000	0.000	0.000
94	F	789	ALA	0	0.000	0.003	7.961	-0.153	-0.153	0.000	0.000	0.000	0.000
95	F	790	ASN	0	-0.055	-0.040	10.887	-0.107	-0.107	0.000	0.000	0.000	0.000
96	F	791	PHE	0	0.027	0.036	6.887	-0.091	-0.091	0.000	0.000	0.000	0.000
97	F	792	LEU	0	0.001	0.028	9.376	-0.083	-0.083	0.000	0.000	0.000	0.000
98	F	793	ALA	0	-0.009	0.000	11.429	-0.020	-0.020	0.000	0.000	0.000	0.000
99	F	794	SER	0	-0.069	-0.055	12.089	-0.036	-0.036	0.000	0.000	0.000	0.000
100	F	795	SER	0	-0.060	-0.057	11.083	-0.018	-0.018	0.000	0.000	0.000	0.000
101	F	796	ASN	0	-0.069	-0.037	13.263	0.006	0.006	0.000	0.000	0.000	0.000
102	F	797	MET	0	-0.042	0.008	12.504	0.021	0.021	0.000	0.000	0.000	0.000
103	F	798	LYS	1	0.828	0.904	14.641	0.192	0.192	0.000	0.000	0.000	0.000
104	F	799	ALA	0	0.048	0.028	12.781	-0.039	-0.039	0.000	0.000	0.000	0.000
105	F	800	GLY	0	0.025	0.013	12.629	0.014	0.014	0.000	0.000	0.000	0.000
106	F	801	ASP	-1	-0.886	-0.936	13.652	-0.231	-0.231	0.000	0.000	0.000	0.000
107	F	802	ASN	0	0.040	0.028	12.312	-0.095	-0.095	0.000	0.000	0.000	0.000
108	F	803	PHE	0	-0.003	-0.027	9.753	0.034	0.034	0.000	0.000	0.000	0.000
109	F	804	VAL	0	0.029	0.025	10.823	-0.131	-0.131	0.000	0.000	0.000	0.000
110	F	805	ILE	0	-0.018	-0.013	8.519	0.147	0.147	0.000	0.000	0.000	0.000
111	F	806	LEU	0	0.047	0.040	10.609	-0.128	-0.128	0.000	0.000	0.000	0.000
112	F	807	ASN	0	-0.016	-0.026	12.512	0.050	0.050	0.000	0.000	0.000	0.000
113	F	808	GLY	0	0.035	0.022	12.373	0.069	0.069	0.000	0.000	0.000	0.000
114	F	809	ARG	1	0.826	0.901	13.530	0.393	0.393	0.000	0.000	0.000	0.000
115	F	810	VAL	0	0.027	0.027	12.579	-0.043	-0.043	0.000	0.000	0.000	0.000
116	F	811	LEU	0	-0.041	-0.026	14.403	0.084	0.084	0.000	0.000	0.000	0.000
117	F	812	GLY	0	0.075	0.038	15.307	-0.051	-0.051	0.000	0.000	0.000	0.000
118	F	813	PRO	0	-0.038	-0.027	16.191	0.015	0.015	0.000	0.000	0.000	0.000
119	F	814	ILE	0	-0.050	-0.001	15.313	0.015	0.015	0.000	0.000	0.000	0.000
120	F	815	THR	0	-0.011	-0.015	18.023	0.006	0.006	0.000	0.000	0.000	0.000
121	F	816	SER	0	-0.011	-0.041	20.733	-0.005	-0.005	0.000	0.000	0.000	0.000
122	F	817	ALA	0	-0.075	-0.034	22.772	0.018	0.018	0.000	0.000	0.000	0.000
123	F	818	ASP	-1	-0.873	-0.930	24.637	-0.185	-0.185	0.000	0.000	0.000	0.000
124	F	819	ASP	-1	-0.829	-0.887	18.015	-0.337	-0.337	0.000	0.000	0.000	0.000
125	F	820	PHE	0	-0.069	-0.044	17.936	0.017	0.017	0.000	0.000	0.000	0.000
126	F	821	LYS	1	0.839	0.885	18.191	0.202	0.202	0.000	0.000	0.000	0.000
127	F	822	LYS	1	0.766	0.869	18.200	0.313	0.313	0.000	0.000	0.000	0.000
128	F	823	GLU	-1	-0.889	-0.962	19.214	-0.296	-0.296	0.000	0.000	0.000	0.000
129	F	824	ASP	-1	-0.824	-0.902	19.873	-0.284	-0.284	0.000	0.000	0.000	0.000
130	F	825	PHE	0	-0.033	-0.018	13.158	-0.021	-0.021	0.000	0.000	0.000	0.000
131	F	826	GLU	-1	-0.835	-0.894	18.028	-0.356	-0.356	0.000	0.000	0.000	0.000
132	F	827	VAL	0	-0.130	-0.059	20.256	0.020	0.020	0.000	0.000	0.000	0.000

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