FMO DATABASE

FMODB ID: ZVKKN

Calculation Name: 1HZT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HZT

Chain ID: A

ChEMBL ID:

UniProt ID: Q46822

Base Structure: X-ray

Registration Date: 2023-09-23

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1550282.93782
FMO2-HF: Nuclear repulsion	1488827.557443
FMO2-HF: Total energy	-61455.380377
FMO2-MP2: Total energy	-61633.057356

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:31:LEU)

Summations of interaction energy for fragment #1(A:31:LEU)

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.
-18.391	-16.085	13.555	-6.529	-9.334	-0.006

Interaction energy analysis for fragmet #1(A:31:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.005

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	33	LEU	0	0.020	0.010	3.851	-0.411	1.368	-0.016	-0.857	-0.907	0.004
4	A	34	ALA	0	-0.013	-0.020	6.371	0.162	0.162	0.000	0.000	0.000	0.000
5	A	35	PHE	0	0.051	0.014	8.895	0.086	0.086	0.000	0.000	0.000	0.000
6	A	36	SER	0	-0.015	-0.007	11.986	0.049	0.049	0.000	0.000	0.000	0.000
7	A	37	SER	0	-0.017	-0.006	14.570	0.018	0.018	0.000	0.000	0.000	0.000
8	A	38	TRP	0	0.021	0.008	16.972	0.022	0.022	0.000	0.000	0.000	0.000
9	A	39	LEU	0	0.014	0.005	21.240	0.002	0.002	0.000	0.000	0.000	0.000
10	A	40	PHE	0	0.049	0.011	23.662	0.013	0.013	0.000	0.000	0.000	0.000
11	A	41	ASN	0	0.027	0.021	27.857	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	42	ALA	0	0.037	0.005	31.465	0.003	0.003	0.000	0.000	0.000	0.000
13	A	43	LYS	1	0.913	0.951	34.064	0.042	0.042	0.000	0.000	0.000	0.000
14	A	44	GLY	0	0.052	0.039	31.597	0.005	0.005	0.000	0.000	0.000	0.000
15	A	45	GLN	0	-0.047	-0.017	30.789	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	46	LEU	0	0.004	0.006	23.442	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	47	LEU	0	0.005	0.007	25.923	0.006	0.006	0.000	0.000	0.000	0.000
18	A	48	VAL	0	0.004	0.024	24.022	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	49	THR	0	0.017	-0.003	21.960	0.003	0.003	0.000	0.000	0.000	0.000
20	A	50	ARG	1	0.849	0.915	23.140	0.032	0.032	0.000	0.000	0.000	0.000
21	A	51	ARG	1	0.904	0.956	14.554	0.178	0.178	0.000	0.000	0.000	0.000
22	A	52	ALA	0	0.028	0.013	21.527	0.022	0.022	0.000	0.000	0.000	0.000
23	A	53	LEU	0	0.021	-0.020	22.413	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	54	SER	0	-0.026	-0.012	23.039	0.009	0.009	0.000	0.000	0.000	0.000
25	A	55	LYS	1	0.758	0.873	18.024	0.209	0.209	0.000	0.000	0.000	0.000
26	A	56	LYS	1	0.939	0.962	13.625	0.186	0.186	0.000	0.000	0.000	0.000
27	A	57	ALA	0	0.031	0.019	13.498	0.029	0.029	0.000	0.000	0.000	0.000
28	A	58	TRP	0	-0.002	-0.011	11.726	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	59	PRO	0	0.029	0.032	17.739	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	60	GLY	0	0.018	0.003	20.942	0.024	0.024	0.000	0.000	0.000	0.000
31	A	61	VAL	0	-0.068	-0.012	19.620	0.015	0.015	0.000	0.000	0.000	0.000
32	A	62	TRP	0	0.011	0.012	21.654	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	63	THR	0	-0.017	-0.045	17.571	0.008	0.008	0.000	0.000	0.000	0.000
34	A	64	ASN	0	-0.008	-0.011	16.681	0.023	0.023	0.000	0.000	0.000	0.000
35	A	65	SER	0	0.005	-0.023	19.791	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	66	VAL	0	0.058	0.038	17.719	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	67	CYS	0	-0.074	-0.035	13.449	0.011	0.011	0.000	0.000	0.000	0.000
38	A	68	GLY	0	0.043	0.030	13.178	0.020	0.020	0.000	0.000	0.000	0.000
39	A	69	HIS	1	0.842	0.898	8.451	1.074	1.074	0.000	0.000	0.000	0.000
40	A	70	PRO	0	0.028	0.033	10.287	0.138	0.138	0.000	0.000	0.000	0.000
41	A	71	GLN	0	-0.024	-0.023	12.568	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	72	LEU	0	-0.015	-0.032	12.443	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	73	GLY	0	-0.004	0.009	14.297	0.003	0.003	0.000	0.000	0.000	0.000
44	A	74	GLU	-1	-0.758	-0.821	15.418	-0.497	-0.497	0.000	0.000	0.000	0.000
45	A	75	SER	0	-0.004	-0.023	14.869	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	76	ASN	0	0.000	-0.020	11.788	-0.136	-0.136	0.000	0.000	0.000	0.000
47	A	77	GLU	-1	-0.834	-0.931	14.794	-0.361	-0.361	0.000	0.000	0.000	0.000
48	A	78	ASP	-1	-0.828	-0.890	18.482	-0.309	-0.309	0.000	0.000	0.000	0.000
49	A	79	ALA	0	-0.021	0.003	15.462	0.016	0.016	0.000	0.000	0.000	0.000
50	A	80	VAL	0	-0.017	-0.007	16.507	0.021	0.021	0.000	0.000	0.000	0.000
51	A	81	ILE	0	0.032	0.026	18.659	0.028	0.028	0.000	0.000	0.000	0.000
52	A	82	ARG	1	0.743	0.832	15.601	0.573	0.573	0.000	0.000	0.000	0.000
53	A	83	ARG	1	0.741	0.840	16.889	0.369	0.369	0.000	0.000	0.000	0.000
54	A	84	CYS	0	-0.031	-0.003	20.226	0.031	0.031	0.000	0.000	0.000	0.000
55	A	85	ARG	1	0.818	0.865	22.979	0.228	0.228	0.000	0.000	0.000	0.000
56	A	86	TYR	0	-0.027	-0.017	21.714	0.008	0.008	0.000	0.000	0.000	0.000
57	A	87	GLU	-1	-0.803	-0.896	18.457	-0.289	-0.289	0.000	0.000	0.000	0.000
58	A	88	LEU	0	-0.013	-0.014	23.360	0.023	0.023	0.000	0.000	0.000	0.000
59	A	89	GLY	0	0.038	0.043	26.211	0.015	0.015	0.000	0.000	0.000	0.000
60	A	90	VAL	0	-0.105	-0.048	26.239	0.013	0.013	0.000	0.000	0.000	0.000
61	A	91	GLU	-1	-0.776	-0.846	26.988	-0.191	-0.191	0.000	0.000	0.000	0.000
62	A	92	ILE	0	-0.012	-0.019	22.915	0.011	0.011	0.000	0.000	0.000	0.000
63	A	93	THR	0	0.013	0.011	26.164	0.000	0.000	0.000	0.000	0.000	0.000
64	A	94	PRO	0	-0.004	-0.018	24.729	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	95	PRO	0	-0.013	0.003	19.880	0.018	0.018	0.000	0.000	0.000	0.000
66	A	96	GLU	-1	-0.774	-0.838	21.152	-0.072	-0.072	0.000	0.000	0.000	0.000
67	A	97	SER	0	-0.014	-0.012	15.511	0.004	0.004	0.000	0.000	0.000	0.000
68	A	98	ILE	0	-0.062	-0.038	17.090	0.027	0.027	0.000	0.000	0.000	0.000
69	A	99	TYR	0	-0.008	-0.016	12.467	0.043	0.043	0.000	0.000	0.000	0.000
70	A	100	PRO	0	0.022	0.021	12.459	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	101	ASP	-1	-0.891	-0.958	9.452	0.060	0.060	0.000	0.000	0.000	0.000
72	A	102	PHE	0	0.005	0.016	8.665	0.153	0.153	0.000	0.000	0.000	0.000
73	A	103	ARG	1	0.921	0.948	4.459	-0.751	-0.583	-0.001	-0.013	-0.153	0.000
74	A	104	TYR	0	-0.055	-0.045	5.235	0.176	0.176	0.000	0.000	0.000	0.000
75	A	105	ARG	1	0.944	0.971	4.888	-2.631	-2.463	-0.001	-0.006	-0.161	0.000
76	A	106	ALA	0	-0.012	0.005	6.827	-0.226	-0.226	0.000	0.000	0.000	0.000
77	A	107	THR	0	-0.018	-0.022	10.152	0.143	0.143	0.000	0.000	0.000	0.000
78	A	108	ASP	-1	-0.738	-0.835	12.874	0.017	0.017	0.000	0.000	0.000	0.000
79	A	109	PRO	0	-0.008	-0.015	15.172	0.036	0.036	0.000	0.000	0.000	0.000
80	A	110	SER	0	-0.061	-0.038	17.149	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	111	GLY	0	0.009	0.001	15.510	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	112	ILE	0	-0.043	-0.032	10.759	0.053	0.053	0.000	0.000	0.000	0.000
83	A	113	VAL	0	-0.015	0.001	7.485	0.087	0.087	0.000	0.000	0.000	0.000
84	A	114	GLU	-1	-0.911	-0.947	6.620	-0.399	-0.399	0.000	0.000	0.000	0.000
85	A	115	ASN	0	-0.010	-0.051	2.053	-10.054	-13.114	10.469	-2.984	-4.425	0.016
86	A	116	GLU	-1	-0.795	-0.859	2.473	-5.614	-3.427	2.565	-2.446	-2.306	-0.024
87	A	117	VAL	0	0.000	0.003	2.518	0.026	1.077	0.540	-0.212	-1.380	-0.002
88	A	118	CYS	0	-0.066	-0.015	4.546	-0.350	-0.337	-0.001	-0.011	-0.002	0.000
89	A	119	PRO	0	0.028	0.028	8.195	0.181	0.181	0.000	0.000	0.000	0.000
90	A	120	VAL	0	-0.009	-0.003	11.004	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	121	PHE	0	-0.003	-0.014	13.862	0.026	0.026	0.000	0.000	0.000	0.000
92	A	122	ALA	0	0.012	0.010	17.737	0.014	0.014	0.000	0.000	0.000	0.000
93	A	123	ALA	0	0.014	0.007	21.403	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	124	ARG	1	0.796	0.889	24.412	0.073	0.073	0.000	0.000	0.000	0.000
95	A	125	THR	0	0.036	0.020	27.766	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	126	THR	0	-0.051	-0.042	29.372	0.008	0.008	0.000	0.000	0.000	0.000
97	A	127	SER	0	-0.033	-0.009	31.790	0.000	0.000	0.000	0.000	0.000	0.000
98	A	128	ALA	0	0.000	-0.003	32.668	0.003	0.003	0.000	0.000	0.000	0.000
99	A	129	LEU	0	0.005	0.005	28.627	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	130	GLN	0	-0.039	-0.022	30.240	0.014	0.014	0.000	0.000	0.000	0.000
101	A	131	ILE	0	-0.030	-0.014	27.350	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	132	ASN	0	0.005	0.021	24.814	0.015	0.015	0.000	0.000	0.000	0.000
103	A	133	ASP	-1	-0.874	-0.942	25.976	-0.121	-0.121	0.000	0.000	0.000	0.000
104	A	134	ASP	-1	-0.867	-0.909	24.710	-0.173	-0.173	0.000	0.000	0.000	0.000
105	A	135	GLU	-1	-0.867	-0.920	20.080	-0.321	-0.321	0.000	0.000	0.000	0.000
106	A	136	VAL	0	-0.043	-0.026	22.109	0.008	0.008	0.000	0.000	0.000	0.000
107	A	137	MET	0	-0.003	0.008	24.568	0.007	0.007	0.000	0.000	0.000	0.000
108	A	138	ASP	-1	-0.881	-0.938	26.909	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	139	TYR	0	-0.005	-0.020	26.759	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	140	GLN	0	0.032	0.013	28.339	0.002	0.002	0.000	0.000	0.000	0.000
111	A	141	TRP	0	-0.003	0.009	28.990	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	142	CYS	0	-0.028	-0.015	28.765	0.008	0.008	0.000	0.000	0.000	0.000
113	A	143	ASP	-1	-0.813	-0.913	30.035	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	144	LEU	0	-0.006	-0.008	24.766	0.005	0.005	0.000	0.000	0.000	0.000
115	A	145	ALA	0	-0.012	-0.005	27.995	0.007	0.007	0.000	0.000	0.000	0.000
116	A	146	ASP	-1	-0.829	-0.923	29.582	0.025	0.025	0.000	0.000	0.000	0.000
117	A	147	VAL	0	-0.030	-0.009	24.458	0.005	0.005	0.000	0.000	0.000	0.000
118	A	148	LEU	0	-0.036	-0.017	23.680	0.009	0.009	0.000	0.000	0.000	0.000
119	A	149	HIS	0	0.017	0.015	26.038	0.017	0.017	0.000	0.000	0.000	0.000
120	A	150	GLY	0	0.033	0.022	27.477	0.008	0.008	0.000	0.000	0.000	0.000
121	A	151	ILE	0	-0.029	-0.014	20.919	0.011	0.011	0.000	0.000	0.000	0.000
122	A	152	ASP	-1	-0.790	-0.867	23.494	0.114	0.114	0.000	0.000	0.000	0.000
123	A	153	ALA	0	-0.047	-0.012	25.188	0.011	0.011	0.000	0.000	0.000	0.000
124	A	154	THR	0	-0.092	-0.055	26.139	0.002	0.002	0.000	0.000	0.000	0.000
125	A	155	PRO	0	0.050	0.025	20.508	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	156	TRP	0	-0.012	-0.024	21.030	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	157	ALA	0	-0.025	0.004	22.290	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	158	PHE	0	-0.033	-0.019	20.457	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	159	SER	0	0.030	0.023	15.861	0.028	0.028	0.000	0.000	0.000	0.000
130	A	160	PRO	0	0.025	0.009	12.957	0.005	0.005	0.000	0.000	0.000	0.000
131	A	161	TRP	0	0.020	0.002	11.500	0.034	0.034	0.000	0.000	0.000	0.000
132	A	162	MET	0	-0.029	0.029	13.160	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	163	VAL	0	0.043	0.023	16.848	0.001	0.001	0.000	0.000	0.000	0.000
134	A	164	MET	0	-0.018	0.002	10.702	0.034	0.034	0.000	0.000	0.000	0.000
135	A	165	GLN	0	-0.014	-0.015	12.252	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	166	ALA	0	0.025	0.019	15.865	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	167	THR	0	-0.044	-0.031	17.951	0.005	0.005	0.000	0.000	0.000	0.000
138	A	168	ASN	0	0.004	0.029	15.350	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	169	ARG	1	0.883	0.921	18.082	-0.111	-0.111	0.000	0.000	0.000	0.000
140	A	170	GLU	-1	-0.818	-0.902	18.651	0.079	0.079	0.000	0.000	0.000	0.000
141	A	171	ALA	0	0.070	0.036	17.207	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	172	ARG	1	0.780	0.839	19.351	-0.100	-0.100	0.000	0.000	0.000	0.000
143	A	173	LYS	1	0.910	0.945	22.394	-0.042	-0.042	0.000	0.000	0.000	0.000
144	A	174	ARG	1	0.794	0.868	21.098	0.034	0.034	0.000	0.000	0.000	0.000
145	A	175	LEU	0	0.039	0.016	20.220	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	176	SER	0	0.020	0.004	24.018	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	177	ALA	0	-0.055	-0.007	26.737	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	178	PHE	0	-0.035	-0.019	24.650	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	179	THR	0	-0.030	-0.016	27.689	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	180	GLN	0	-0.034	0.000	30.499	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	181	LEU	0	0.066	0.035	32.992	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	182	LYS	1	0.817	0.911	32.362	0.048	0.048	0.000	0.000	0.000	0.000
153	A	183	LEU	0	0.036	0.024	35.651	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:LEU)