FMO DATABASE

FMODB ID: 9Y512

Calculation Name: 1ZHI-B-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZHI

Chain ID: B

ChEMBL ID:

UniProt ID: P54784

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	126
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1092461.570589
FMO2-HF: Nuclear repulsion	1040884.653546
FMO2-HF: Total energy	-51576.917044
FMO2-MP2: Total energy	-51727.23913

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(B:486:ACE )

Summations of interaction energy for fragment #1(B:486:ACE )

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.
1.341	2.516	0.006	-0.495	-0.686	-0.001

Interaction energy analysis for fragmet #1(B:486:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.021

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

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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	B	488	GLU	-1	-0.922	-0.943	3.839	0.621	1.497	-0.005	-0.387	-0.484	-0.001
4	B	489	TYR	0	0.002	0.007	6.659	0.076	0.076	0.000	0.000	0.000	0.000
5	B	490	VAL	0	0.033	0.024	9.629	0.147	0.147	0.000	0.000	0.000	0.000
6	B	491	SER	0	-0.052	-0.045	11.947	0.112	0.112	0.000	0.000	0.000	0.000
7	B	492	PRO	0	0.016	-0.008	14.140	-0.055	-0.055	0.000	0.000	0.000	0.000
8	B	493	ARG	1	0.825	0.908	16.215	0.208	0.208	0.000	0.000	0.000	0.000
9	B	494	PHE	0	-0.035	-0.012	13.080	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	495	LEU	0	0.058	0.026	7.304	-0.023	-0.023	0.000	0.000	0.000	0.000
11	B	496	VAL	0	-0.010	0.001	5.416	0.188	0.188	0.000	0.000	0.000	0.000
12	B	497	ALA	0	0.061	0.017	4.091	-1.021	-1.004	0.002	-0.048	0.029	0.000
13	B	498	ASP	-1	-0.874	-0.939	3.344	-0.281	-0.039	0.009	-0.058	-0.193	0.000
14	B	499	GLY	0	0.018	0.013	5.024	0.171	0.211	0.000	-0.002	-0.038	0.000
15	B	500	PHE	0	-0.002	-0.013	7.370	0.099	0.099	0.000	0.000	0.000	0.000
16	B	501	LEU	0	0.020	0.019	8.541	-0.204	-0.204	0.000	0.000	0.000	0.000
17	B	502	ILE	0	0.017	-0.006	9.017	0.105	0.105	0.000	0.000	0.000	0.000
18	B	503	ASP	-1	-0.774	-0.865	12.463	-0.275	-0.275	0.000	0.000	0.000	0.000
19	B	504	LEU	0	-0.011	-0.026	12.422	0.025	0.025	0.000	0.000	0.000	0.000
20	B	505	ALA	0	-0.042	-0.007	16.234	0.025	0.025	0.000	0.000	0.000	0.000
21	B	506	GLU	-1	-0.995	-0.997	19.342	-0.147	-0.147	0.000	0.000	0.000	0.000
22	B	507	GLU	-1	-0.952	-0.957	16.899	-0.238	-0.238	0.000	0.000	0.000	0.000
23	B	508	LYS	1	0.967	0.976	16.692	0.199	0.199	0.000	0.000	0.000	0.000
24	B	509	PRO	0	0.048	0.016	13.593	-0.025	-0.025	0.000	0.000	0.000	0.000
25	B	510	ILE	0	-0.053	-0.027	14.552	0.048	0.048	0.000	0.000	0.000	0.000
26	B	511	ASN	0	0.080	0.031	14.994	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	512	PRO	0	0.050	0.024	13.064	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	513	LYS	1	0.894	0.938	15.497	0.014	0.014	0.000	0.000	0.000	0.000
29	B	514	ASP	-1	-0.860	-0.929	18.790	-0.109	-0.109	0.000	0.000	0.000	0.000
30	B	515	PRO	0	0.039	0.014	20.768	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	516	ARG	1	0.960	0.980	22.111	0.116	0.116	0.000	0.000	0.000	0.000
32	B	517	LEU	0	0.004	-0.001	16.820	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	518	LEU	0	-0.053	-0.023	20.559	0.001	0.001	0.000	0.000	0.000	0.000
34	B	519	THR	0	-0.062	-0.019	23.364	0.007	0.007	0.000	0.000	0.000	0.000
35	B	520	LEU	0	-0.060	-0.032	20.352	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	521	LEU	0	-0.015	0.011	16.136	-0.012	-0.012	0.000	0.000	0.000	0.000
37	B	522	LYS	1	0.923	0.956	19.341	0.151	0.151	0.000	0.000	0.000	0.000
38	B	523	ASP	-1	-0.841	-0.928	19.260	-0.062	-0.062	0.000	0.000	0.000	0.000
39	B	524	HIS	0	-0.010	-0.016	17.723	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	525	GLN	0	0.045	0.018	14.937	0.010	0.010	0.000	0.000	0.000	0.000
41	B	526	ARG	1	0.979	0.994	14.373	0.037	0.037	0.000	0.000	0.000	0.000
42	B	527	ALA	0	0.001	0.003	15.292	0.009	0.009	0.000	0.000	0.000	0.000
43	B	528	MET	0	-0.003	0.002	11.189	0.004	0.004	0.000	0.000	0.000	0.000
44	B	529	ILE	0	-0.003	-0.002	10.803	0.013	0.013	0.000	0.000	0.000	0.000
45	B	530	ASP	-1	-0.928	-0.963	11.638	0.002	0.002	0.000	0.000	0.000	0.000
46	B	531	GLN	0	-0.099	-0.048	11.904	0.019	0.019	0.000	0.000	0.000	0.000
47	B	532	MET	0	-0.023	0.001	6.562	0.044	0.044	0.000	0.000	0.000	0.000
48	B	533	ASN	0	-0.102	-0.041	7.635	0.100	0.100	0.000	0.000	0.000	0.000
49	B	534	LEU	0	0.016	0.009	8.012	0.051	0.051	0.000	0.000	0.000	0.000
50	B	535	VAL	0	0.018	0.009	10.150	0.049	0.049	0.000	0.000	0.000	0.000
51	B	536	LYS	1	0.931	0.958	12.329	-0.133	-0.133	0.000	0.000	0.000	0.000
52	B	537	TRP	0	0.055	0.012	14.052	0.016	0.016	0.000	0.000	0.000	0.000
53	B	538	ASN	0	0.016	-0.005	17.933	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	539	ASP	-1	-0.961	-0.957	17.796	0.065	0.065	0.000	0.000	0.000	0.000
55	B	540	PHE	0	0.019	0.000	14.691	0.003	0.003	0.000	0.000	0.000	0.000
56	B	541	LYS	1	0.950	0.984	20.743	0.007	0.007	0.000	0.000	0.000	0.000
57	B	542	LYS	1	0.948	0.961	24.314	-0.008	-0.008	0.000	0.000	0.000	0.000
58	B	543	TYR	0	0.013	0.030	19.249	0.006	0.006	0.000	0.000	0.000	0.000
59	B	544	GLN	0	-0.064	-0.048	24.554	-0.009	-0.009	0.000	0.000	0.000	0.000
60	B	545	ASP	-1	-0.829	-0.903	24.818	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	546	PRO	0	-0.036	-0.008	22.078	0.000	0.000	0.000	0.000	0.000	0.000
62	B	547	ILE	0	-0.036	-0.021	15.986	0.013	0.013	0.000	0.000	0.000	0.000
63	B	548	PRO	0	-0.014	0.018	17.031	-0.022	-0.022	0.000	0.000	0.000	0.000
64	B	549	LEU	0	-0.022	-0.030	11.526	0.018	0.018	0.000	0.000	0.000	0.000
65	B	550	LYS	1	0.941	0.968	9.643	-0.103	-0.103	0.000	0.000	0.000	0.000
66	B	551	ALA	0	-0.004	-0.005	7.694	0.053	0.053	0.000	0.000	0.000	0.000
67	B	552	LYS	1	0.990	0.987	7.732	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	553	THR	0	0.021	0.020	5.977	0.297	0.297	0.000	0.000	0.000	0.000
69	B	554	LEU	0	0.011	0.012	8.387	0.107	0.107	0.000	0.000	0.000	0.000
70	B	555	PHE	0	0.010	-0.004	10.340	0.058	0.058	0.000	0.000	0.000	0.000
71	B	556	LYS	1	0.900	0.967	11.266	0.504	0.504	0.000	0.000	0.000	0.000
72	B	557	PHE	0	-0.007	-0.015	9.902	0.053	0.053	0.000	0.000	0.000	0.000
73	B	558	CYS	0	-0.055	0.000	13.156	0.048	0.048	0.000	0.000	0.000	0.000
74	B	559	LYS	1	0.956	0.980	15.841	0.217	0.217	0.000	0.000	0.000	0.000
75	B	560	GLN	0	-0.036	-0.016	16.843	0.032	0.032	0.000	0.000	0.000	0.000
76	B	561	ILE	0	-0.031	-0.005	20.685	0.012	0.012	0.000	0.000	0.000	0.000
77	B	562	LYS	1	0.934	0.959	23.395	0.089	0.089	0.000	0.000	0.000	0.000
78	B	563	LYS	1	0.922	0.972	25.660	0.061	0.061	0.000	0.000	0.000	0.000
79	B	564	LYS	1	0.913	0.950	27.335	0.044	0.044	0.000	0.000	0.000	0.000
80	B	565	PHE	0	0.013	-0.001	24.392	0.000	0.000	0.000	0.000	0.000	0.000
81	B	566	LEU	0	0.025	0.008	28.846	0.001	0.001	0.000	0.000	0.000	0.000
82	B	567	ARG	1	0.925	0.981	26.375	0.018	0.018	0.000	0.000	0.000	0.000
83	B	568	GLY	0	0.064	0.024	27.753	0.002	0.002	0.000	0.000	0.000	0.000
84	B	569	ALA	0	0.018	0.000	28.964	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	570	ASP	-1	-0.907	-0.967	25.488	0.015	0.015	0.000	0.000	0.000	0.000
86	B	571	PHE	0	-0.031	-0.030	23.918	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	572	LYS	1	0.988	1.025	21.695	-0.031	-0.031	0.000	0.000	0.000	0.000
88	B	573	LEU	0	-0.039	-0.019	22.145	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	574	HIS	0	-0.060	-0.035	24.959	0.006	0.006	0.000	0.000	0.000	0.000
90	B	575	THR	0	-0.007	-0.012	27.532	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	576	LEU	0	-0.037	-0.021	29.099	0.004	0.004	0.000	0.000	0.000	0.000
92	B	577	PRO	0	0.011	0.012	32.505	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	578	THR	0	-0.071	-0.023	35.139	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	579	GLU	-1	-0.894	-0.975	37.268	-0.013	-0.013	0.000	0.000	0.000	0.000
95	B	580	ALA	0	-0.031	0.005	39.450	0.001	0.001	0.000	0.000	0.000	0.000
96	B	581	ASN	0	0.033	-0.001	36.735	0.001	0.001	0.000	0.000	0.000	0.000
97	B	582	LEU	0	-0.036	-0.004	40.193	0.002	0.002	0.000	0.000	0.000	0.000
98	B	583	LYS	1	0.907	0.963	35.672	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	584	TYR	0	0.021	0.000	39.753	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	585	GLU	-1	-0.881	-0.956	35.081	0.002	0.002	0.000	0.000	0.000	0.000
101	B	586	PRO	0	-0.018	0.000	37.194	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	587	GLU	-1	-0.908	-0.965	34.002	0.006	0.006	0.000	0.000	0.000	0.000
103	B	588	ARG	1	0.878	0.960	30.490	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	589	MET	0	-0.003	0.000	32.250	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	590	THR	0	-0.025	-0.012	31.665	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	591	VAL	0	0.021	0.015	27.140	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	592	LEU	0	-0.034	-0.013	28.914	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	593	ALA	0	0.019	0.007	23.626	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	594	SER	0	-0.032	-0.010	20.840	0.005	0.005	0.000	0.000	0.000	0.000
110	B	595	CYS	0	-0.016	0.010	19.401	0.006	0.006	0.000	0.000	0.000	0.000
111	B	596	VAL	0	0.069	0.019	15.662	-0.007	-0.007	0.000	0.000	0.000	0.000
112	B	597	PRO	0	-0.039	-0.005	18.730	0.014	0.014	0.000	0.000	0.000	0.000
113	B	598	ILE	0	-0.012	-0.006	16.917	-0.019	-0.019	0.000	0.000	0.000	0.000
114	B	599	LEU	0	-0.028	-0.009	20.299	0.015	0.015	0.000	0.000	0.000	0.000
115	B	600	LEU	0	-0.012	-0.016	20.464	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	601	ASP	-1	-0.941	-0.984	23.004	-0.039	-0.039	0.000	0.000	0.000	0.000
117	B	602	ASP	-1	-0.930	-0.968	24.805	-0.029	-0.029	0.000	0.000	0.000	0.000
118	B	603	GLN	0	-0.038	-0.025	27.189	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	604	THR	0	0.011	0.033	25.378	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	605	VAL	0	-0.034	-0.021	24.089	-0.007	-0.007	0.000	0.000	0.000	0.000
121	B	606	GLN	0	0.016	0.008	20.556	0.000	0.000	0.000	0.000	0.000	0.000
122	B	607	TYR	0	-0.012	-0.038	20.475	-0.011	-0.011	0.000	0.000	0.000	0.000
123	B	608	LEU	0	0.019	0.027	14.068	0.015	0.015	0.000	0.000	0.000	0.000
124	B	609	TYR	0	0.037	-0.009	17.052	-0.014	-0.014	0.000	0.000	0.000	0.000
125	B	610	ASP	-1	-0.931	-0.959	13.701	-0.139	-0.139	0.000	0.000	0.000	0.000
126	B	611	ASP	-2	-1.828	-1.904	15.606	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:486:ACE )