FMO DATABASE

FMODB ID: VQ911

Calculation Name: 1TZV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TZV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X286

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	OptH
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	141
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1460725.760658
FMO2-HF: Nuclear repulsion	1402239.629605
FMO2-HF: Total energy	-58486.131053
FMO2-MP2: Total energy	-58659.308316

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:1:MET)

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

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.
-1.239	0.077999999999999	0.005	-0.58	-0.742	0.004

Interaction energy analysis for fragmet #1(A:1:MET)

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 : -0.015

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	3	THR	0	0.019	0.010	3.788	-1.121	0.196	0.005	-0.580	-0.742	0.004
4	A	4	PRO	0	-0.022	-0.007	5.547	0.539	0.539	0.000	0.000	0.000	0.000
5	A	5	ARG	1	1.062	1.020	8.223	-0.159	-0.159	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.825	0.903	11.763	-0.068	-0.068	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.864	0.930	7.942	1.009	1.009	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.008	0.019	11.306	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.930	0.938	12.756	0.112	0.112	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.003	-0.010	14.123	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.034	-0.011	13.995	0.020	0.020	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.047	0.036	16.060	0.025	0.025	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.017	-0.010	18.967	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.898	0.954	14.564	0.340	0.340	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.071	0.044	20.176	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.015	-0.005	21.784	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.051	-0.030	23.577	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.008	-0.021	21.987	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.043	0.033	25.547	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.813	-0.892	27.689	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.079	-0.042	28.292	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.722	0.809	24.047	0.121	0.121	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.883	0.929	30.317	0.057	0.057	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.926	-0.940	32.628	-0.071	-0.071	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.795	-0.842	27.789	-0.103	-0.103	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.840	-0.923	27.534	-0.111	-0.111	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.031	-0.002	24.018	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.896	-0.966	22.956	-0.147	-0.147	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.007	0.001	22.041	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.024	0.025	22.132	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.030	-0.019	16.821	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.798	-0.884	17.749	-0.316	-0.316	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.885	-0.909	17.751	-0.161	-0.161	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.102	-0.040	15.217	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.106	-0.047	12.891	-0.078	-0.078	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.691	-0.811	10.858	-0.577	-0.577	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.939	-0.991	9.095	-0.526	-0.526	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.098	-0.060	6.514	-0.313	-0.313	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.077	-0.032	6.201	-0.559	-0.559	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.798	-0.912	5.340	-1.449	-1.449	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.986	0.968	7.244	0.621	0.621	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.916	0.961	9.951	0.300	0.300	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.036	0.018	9.397	0.114	0.114	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.922	0.966	10.475	0.731	0.731	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.983	-0.983	13.174	-0.168	-0.168	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.828	-0.929	14.002	-0.208	-0.208	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.021	-0.002	14.946	0.043	0.043	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.807	0.867	15.666	0.338	0.338	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.790	0.894	17.716	0.173	0.173	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.015	-0.053	18.501	0.017	0.017	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.017	0.003	20.501	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.927	0.966	22.688	0.142	0.142	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.031	0.027	24.299	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.005	-0.014	23.526	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.797	0.887	26.779	0.113	0.113	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.955	-0.980	28.672	-0.058	-0.058	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.029	-0.007	29.162	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.008	0.015	30.089	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.008	-0.010	32.251	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	MET	0	0.007	0.020	31.995	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.028	0.008	28.745	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.770	-0.876	32.872	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.861	-0.902	34.741	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.022	0.009	33.215	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.003	-0.011	30.777	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.053	-0.047	35.002	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.804	0.905	38.379	0.029	0.029	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.079	-0.063	36.522	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.111	-0.043	35.588	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.874	-0.938	39.474	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.952	0.986	41.608	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.037	-0.021	38.297	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.065	0.029	39.961	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.085	0.031	32.974	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.003	-0.007	35.485	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.913	0.961	37.383	0.025	0.025	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.028	0.013	33.210	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.019	0.018	31.016	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.050	0.016	28.634	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.025	0.014	25.252	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.849	-0.939	27.130	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.756	0.874	29.353	0.057	0.057	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.023	-0.047	25.904	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.010	0.026	23.627	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.005	-0.004	25.527	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.793	0.874	27.660	0.070	0.070	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.005	20.030	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.024	0.007	23.945	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.010	-0.003	24.902	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.047	-0.039	22.208	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.739	-0.817	19.577	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.018	-0.019	23.792	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.036	-0.019	26.510	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.009	-0.008	25.961	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.791	-0.825	20.729	-0.109	-0.109	0.000	0.000	0.000	0.000
96	A	96	LYN	0	-0.047	-0.046	23.336	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.888	-0.957	19.131	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.075	-0.015	18.014	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.003	-0.001	20.345	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.082	0.017	23.138	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.908	-0.952	23.732	0.041	0.041	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.004	0.009	18.229	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.050	-0.049	20.789	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.033	-0.026	22.339	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.857	-0.927	21.693	0.016	0.016	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.873	-0.945	17.046	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.008	0.007	20.026	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.025	-0.013	22.696	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.877	-0.933	17.706	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.068	-0.035	18.716	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.021	0.000	21.463	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.851	0.930	23.976	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.851	0.952	16.293	0.135	0.135	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.024	-0.018	19.309	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.034	0.034	25.002	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.004	-0.002	28.182	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.833	-0.941	28.650	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.010	-0.019	30.186	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.021	0.028	28.906	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.022	27.809	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.926	0.961	28.545	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.018	-0.007	31.672	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.024	0.003	26.874	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.025	0.010	29.173	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.043	0.033	30.025	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.049	-0.030	32.338	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.029	0.001	26.590	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.841	-0.908	30.595	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.805	0.901	32.190	0.017	0.017	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.025	0.020	31.755	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.032	-0.008	29.877	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.894	0.953	31.784	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.905	-0.928	34.838	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	134	HIS	1	0.799	0.897	33.483	0.019	0.019	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.031	0.040	30.359	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.037	0.008	28.853	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	LYS	1	1.037	0.998	31.046	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.904	-0.947	28.363	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.775	0.878	24.679	0.027	0.027	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.062	-0.017	28.643	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.964	-0.961	26.920	0.029	0.029	0.000	0.000	0.000	0.000

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