FMO DATABASE

FMODB ID: Z66KN

Calculation Name: 4ZWQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWQ

Chain ID: A

ChEMBL ID:

UniProt ID: P04537

Base Structure: X-ray

Registration Date: 2023-06-21

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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1083558.942369
FMO2-HF: Nuclear repulsion	1027492.217878
FMO2-HF: Total energy	-56066.724491
FMO2-MP2: Total energy	-56227.717029

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(A:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-4.041	0.998	1.189	-1.889	-4.338	0.003

Interaction energy analysis for fragmet #1(A:0:HIS)

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 : 0.010

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	A	2	ARG	1	0.912	0.972	2.363	2.250	6.021	1.044	-1.510	-3.305	0.004
4	A	3	LEU	0	0.023	0.007	4.131	-0.930	-0.808	0.002	-0.039	-0.086	0.000
5	A	4	GLU	-1	-0.834	-0.910	6.319	-1.589	-1.589	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.843	-0.921	5.111	-1.957	-1.951	-0.001	-0.006	0.001	0.000
7	A	6	LEU	0	-0.033	-0.019	8.218	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	7	GLN	0	0.019	0.001	10.534	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.773	-0.882	11.602	-0.446	-0.446	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.809	-0.864	11.738	-0.421	-0.421	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.030	0.020	13.913	0.024	0.024	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.827	0.893	15.989	0.344	0.344	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.783	0.892	15.177	0.509	0.509	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.777	-0.865	17.072	-0.221	-0.221	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.025	-0.028	20.052	0.025	0.025	0.000	0.000	0.000	0.000
16	A	15	PHE	0	-0.009	0.016	22.373	0.015	0.015	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.020	0.005	24.356	0.007	0.007	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.782	-0.875	27.932	-0.145	-0.145	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.016	-0.025	30.015	0.013	0.013	0.000	0.000	0.000	0.000
20	A	19	THR	0	-0.080	-0.050	33.285	0.009	0.009	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.901	0.954	30.049	0.154	0.154	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.052	0.029	32.024	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	22	GLN	0	0.015	0.001	32.992	0.005	0.005	0.000	0.000	0.000	0.000
24	A	23	TYR	0	0.007	0.005	25.460	0.004	0.004	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.772	-0.866	26.923	-0.136	-0.136	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.015	0.003	27.995	0.005	0.005	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.003	-0.001	28.729	0.009	0.009	0.000	0.000	0.000	0.000
28	A	27	ASN	0	-0.024	-0.018	23.157	0.011	0.011	0.000	0.000	0.000	0.000
29	A	28	ASN	0	0.016	0.009	23.652	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.021	0.007	23.695	0.013	0.013	0.000	0.000	0.000	0.000
31	A	30	MET	0	0.010	0.007	20.552	0.020	0.020	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.005	0.011	19.233	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	32	TYR	0	0.011	0.005	18.754	0.019	0.019	0.000	0.000	0.000	0.000
34	A	33	SER	0	0.010	0.006	19.205	0.036	0.036	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.797	0.882	14.239	0.322	0.322	0.000	0.000	0.000	0.000
36	A	35	TRP	0	0.004	-0.037	12.846	0.034	0.034	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.007	0.017	14.879	0.074	0.074	0.000	0.000	0.000	0.000
38	A	37	ASN	0	-0.030	-0.030	13.795	0.080	0.080	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.857	0.940	10.362	0.367	0.367	0.000	0.000	0.000	0.000
40	A	39	HIS	0	0.035	0.009	10.912	0.150	0.150	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.057	-0.037	13.072	0.096	0.096	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.006	-0.020	9.265	0.038	0.038	0.000	0.000	0.000	0.000
43	A	42	ILE	0	0.051	0.032	7.558	0.126	0.126	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.944	0.972	9.034	-0.304	-0.304	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.824	0.916	9.980	-0.475	-0.475	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.752	-0.840	5.311	2.514	2.514	0.000	0.000	0.000	0.000
47	A	46	MET	0	-0.018	0.005	8.789	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.009	0.013	11.434	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.803	0.861	7.879	-1.939	-1.939	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.008	-0.001	7.609	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.797	-0.886	12.229	0.519	0.519	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.012	-0.002	15.480	-0.091	-0.091	0.000	0.000	0.000	0.000
53	A	52	GLN	0	0.001	-0.001	11.779	0.051	0.051	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.902	0.944	15.782	-0.771	-0.771	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.797	0.881	17.321	-0.624	-0.624	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.005	0.006	19.543	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	56	ALA	0	0.013	0.007	18.223	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.009	-0.003	20.312	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.835	0.917	22.616	-0.349	-0.349	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.019	0.002	23.328	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.859	0.920	22.136	-0.392	-0.392	0.000	0.000	0.000	0.000
62	A	61	LEU	0	0.002	0.012	25.307	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.788	-0.863	28.047	0.256	0.256	0.000	0.000	0.000	0.000
64	A	63	TYR	0	-0.086	-0.066	27.559	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	64	TYR	0	-0.045	-0.064	25.195	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.082	-0.067	30.581	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.010	0.012	33.067	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.856	0.910	32.628	-0.240	-0.240	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.038	-0.013	30.437	0.006	0.006	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.925	-0.960	31.136	0.187	0.187	0.000	0.000	0.000	0.000
71	A	70	GLY	0	-0.035	-0.023	30.026	0.013	0.013	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.953	-0.971	28.275	0.231	0.231	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.838	-0.876	26.822	0.267	0.267	0.000	0.000	0.000	0.000
74	A	73	PHE	0	0.009	-0.007	30.014	0.009	0.009	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.028	0.003	31.233	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	75	MET	0	-0.013	-0.018	32.744	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.859	-0.908	34.011	0.163	0.163	0.000	0.000	0.000	0.000
78	A	77	ARG	1	0.840	0.930	35.829	-0.148	-0.148	0.000	0.000	0.000	0.000
79	A	78	TYR	0	-0.002	-0.019	30.863	0.006	0.006	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.892	-0.952	35.268	0.155	0.155	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.900	0.935	34.675	-0.165	-0.165	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.029	-0.018	34.031	0.014	0.014	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.806	-0.894	33.120	0.192	0.192	0.000	0.000	0.000	0.000
84	A	83	MET	0	-0.023	-0.002	30.167	0.025	0.025	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.955	0.980	26.802	-0.297	-0.297	0.000	0.000	0.000	0.000
86	A	85	THR	0	-0.001	0.002	26.676	0.032	0.032	0.000	0.000	0.000	0.000
87	A	86	VAL	0	0.041	0.030	26.756	0.018	0.018	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.002	-0.010	24.270	0.024	0.024	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.107	-0.070	22.440	0.046	0.046	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.009	0.001	21.969	0.029	0.029	0.000	0.000	0.000	0.000
91	A	90	ASP	-1	-0.738	-0.830	21.580	0.435	0.435	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.961	0.977	18.799	-0.309	-0.309	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.863	-0.933	17.392	0.666	0.666	0.000	0.000	0.000	0.000
94	A	93	VAL	0	0.010	0.000	16.722	0.105	0.105	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.032	0.029	16.909	0.090	0.090	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.866	0.943	12.834	-0.672	-0.672	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.024	-0.017	12.317	0.221	0.221	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.806	-0.882	12.516	0.927	0.927	0.000	0.000	0.000	0.000
99	A	98	THR	0	-0.001	-0.011	11.159	0.048	0.048	0.000	0.000	0.000	0.000
100	A	99	SER	0	-0.032	-0.013	8.015	0.348	0.348	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.009	-0.006	8.882	0.224	0.224	0.000	0.000	0.000	0.000
102	A	101	GLN	0	-0.024	-0.037	11.450	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.052	-0.029	4.189	-1.927	-1.604	0.000	-0.057	-0.265	0.000
104	A	103	TRP	0	0.036	-0.011	2.872	-0.536	0.281	0.144	-0.277	-0.683	-0.001
105	A	104	GLY	0	0.049	0.011	8.628	-0.238	-0.238	0.000	0.000	0.000	0.000
106	A	105	ILE	0	0.022	0.015	11.377	-0.144	-0.144	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.032	-0.007	5.702	-0.273	-0.273	0.000	0.000	0.000	0.000
108	A	107	LEU	0	-0.025	-0.006	10.203	-0.248	-0.248	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.869	-0.940	12.657	0.416	0.416	0.000	0.000	0.000	0.000
110	A	109	PHE	0	-0.034	-0.010	12.633	-0.120	-0.120	0.000	0.000	0.000	0.000
111	A	110	CYS	0	-0.056	-0.028	11.934	-0.148	-0.148	0.000	0.000	0.000	0.000
112	A	111	SER	0	-0.007	-0.007	14.850	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.031	0.024	17.988	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.015	-0.008	16.431	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.012	-0.006	17.653	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.803	-0.895	20.165	0.123	0.123	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.032	0.038	21.338	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	117	ILE	0	0.002	0.003	19.187	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.771	0.878	23.374	-0.148	-0.148	0.000	0.000	0.000	0.000
120	A	119	SER	0	-0.028	-0.018	25.634	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.829	0.886	24.432	0.094	0.094	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.017	0.002	27.519	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	122	PHE	0	-0.068	-0.039	29.265	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.036	0.019	30.015	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	124	ILE	0	-0.013	-0.014	28.241	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.935	0.970	32.558	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	HIS	0	0.077	0.037	34.608	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	127	ILE	0	0.025	0.015	32.665	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	GLN	0	-0.039	-0.028	35.765	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.885	-0.946	38.781	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	130	MET	0	-0.045	-0.027	37.569	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.855	0.932	36.805	0.063	0.063	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.014	-0.010	43.168	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	PHE	0	-0.080	-0.026	45.221	0.003	0.003	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.926	-0.966	44.008	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.085	-0.023	47.183	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)