FMO DATABASE

FMODB ID: 6YZGZ

Calculation Name: 1T82-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T82

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E989

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1330039.157348
FMO2-HF: Nuclear repulsion	1273504.594232
FMO2-HF: Total energy	-56534.563116
FMO2-MP2: Total energy	-56697.869246

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.
-5.703	0.365	1.097	-2.081	-5.081	-0.006

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 : 0.017 / q_NPA : -0.001

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	GLU	-1	-0.820	-0.916	3.850	0.609	1.823	-0.005	-0.431	-0.778	0.002
4	A	4	LEU	0	-0.005	0.004	2.862	-2.059	-0.868	0.215	-0.327	-1.078	0.000
5	A	5	LEU	0	0.032	0.007	3.700	-0.776	-0.029	0.007	-0.227	-0.526	0.000
6	A	6	ASN	0	-0.019	0.003	5.811	0.230	0.230	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.882	0.931	7.865	-0.406	-0.406	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.003	0.026	8.395	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.916	0.951	9.978	0.421	0.421	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.009	0.003	11.997	0.104	0.104	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.014	0.017	12.641	0.055	0.055	0.000	0.000	0.000	0.000
12	A	12	TRP	0	0.001	-0.007	12.253	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.041	-0.031	15.765	0.037	0.037	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.035	-0.026	17.246	0.025	0.025	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.042	-0.033	18.290	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.032	-0.007	18.901	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.100	0.047	21.338	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.016	0.004	23.634	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.018	-0.024	18.330	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.911	-0.954	19.541	-0.175	-0.175	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.033	-0.010	20.800	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.067	-0.028	21.355	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.019	-0.010	18.940	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.015	0.004	15.389	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.006	-0.003	12.198	0.026	0.026	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.018	-0.011	7.868	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.044	-0.015	8.862	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.029	-0.011	5.036	-0.164	-0.164	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.019	-0.016	2.565	-0.790	0.616	0.446	-0.387	-1.465	-0.001
30	A	30	THR	0	0.011	0.001	2.870	-2.819	-1.444	0.436	-0.699	-1.113	-0.007
31	A	31	ASP	-1	-0.863	-0.924	5.261	-0.177	-0.160	-0.001	-0.001	-0.014	0.000
32	A	32	GLY	0	0.023	0.019	6.515	0.067	0.067	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.865	-0.927	7.922	-0.528	-0.528	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.048	-0.015	7.391	-0.376	-0.376	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.004	-0.005	8.403	0.301	0.301	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	0.004	9.634	-0.196	-0.196	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.004	-0.020	12.278	0.088	0.088	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.056	0.015	14.990	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.004	0.021	17.809	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.019	0.007	20.634	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.007	-0.005	23.998	0.013	0.013	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.015	0.021	23.198	0.015	0.015	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.046	-0.023	21.721	0.026	0.026	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.020	0.036	25.857	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.000	-0.020	28.881	0.014	0.014	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.024	0.009	32.096	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.023	-0.012	33.771	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.022	-0.007	28.571	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.013	0.022	28.795	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.037	-0.029	21.023	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.004	-0.005	26.741	0.011	0.011	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.046	0.017	26.840	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.037	0.026	27.205	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.025	-0.003	23.571	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.001	0.004	22.566	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.026	0.007	22.133	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.015	-0.021	21.129	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.032	0.025	16.163	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.048	-0.003	17.421	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.002	0.007	17.962	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.032	0.009	15.963	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.006	0.006	12.744	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.023	0.005	13.367	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	64	TRP	0	0.013	-0.008	13.447	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.010	-0.002	11.711	0.040	0.040	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.021	0.011	9.199	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.012	-0.010	10.513	0.038	0.038	0.000	0.000	0.000	0.000
68	A	68	TRP	0	0.058	0.030	7.445	0.079	0.079	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.003	-0.007	5.391	0.129	0.129	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.008	-0.017	7.880	0.186	0.186	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.074	-0.042	9.778	0.100	0.100	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.012	0.000	7.681	0.192	0.192	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.062	-0.022	4.182	0.005	0.123	-0.001	-0.009	-0.107	0.000
74	A	74	LEU	0	-0.081	-0.026	8.058	0.045	0.045	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.053	-0.023	11.049	0.073	0.073	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.079	-0.043	12.667	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.858	-0.938	14.298	0.146	0.146	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.040	-0.026	16.719	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.890	-0.934	18.266	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.034	-0.006	14.974	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.006	0.001	19.468	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.043	-0.019	21.551	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.059	-0.032	23.182	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.908	-0.960	25.571	-0.096	-0.096	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.040	0.000	24.564	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.025	0.006	25.959	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.003	0.001	24.489	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.850	0.933	26.413	0.173	0.173	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.007	-0.016	27.066	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.041	-0.026	26.509	0.014	0.014	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.010	-0.001	28.391	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.015	0.001	28.193	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.027	0.017	23.155	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.046	-0.001	26.195	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.020	-0.008	23.209	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.006	0.001	18.609	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.010	0.021	18.910	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.870	-0.912	14.623	-0.653	-0.653	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.040	-0.034	15.089	0.062	0.062	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.901	0.950	12.890	0.568	0.568	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.009	0.005	11.991	0.098	0.098	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.812	0.902	11.686	0.345	0.345	0.000	0.000	0.000	0.000
103	A	103	TRP	0	-0.009	-0.021	10.831	0.029	0.029	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.005	0.003	12.794	0.027	0.027	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.914	-0.943	15.528	-0.061	-0.061	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.047	-0.030	16.464	0.021	0.021	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.054	0.036	15.377	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.067	0.025	13.677	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.019	-0.009	16.948	0.023	0.023	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.046	-0.028	18.757	0.015	0.015	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.059	0.032	16.548	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.018	0.002	16.157	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.830	0.928	20.067	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.041	0.041	22.781	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.856	0.919	23.566	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.999	1.000	22.727	0.018	0.018	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.021	-0.008	19.201	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.935	0.970	20.436	0.047	0.047	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.041	0.026	16.394	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.868	0.934	19.643	0.148	0.148	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.028	-0.010	14.984	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.845	-0.902	18.023	-0.209	-0.209	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.055	-0.031	16.255	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.006	-0.006	17.360	0.022	0.022	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.005	0.015	17.703	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.017	-0.009	17.436	0.046	0.046	0.000	0.000	0.000	0.000
127	A	127	CYS	0	-0.016	-0.011	19.951	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.846	-0.918	21.676	-0.251	-0.251	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.008	0.000	20.932	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.899	0.951	21.960	0.214	0.214	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.016	0.019	21.631	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.025	-0.011	23.409	0.020	0.020	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.009	-0.001	23.479	0.020	0.020	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.061	-0.044	22.695	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.028	0.000	20.401	0.018	0.018	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.819	-0.881	21.671	-0.190	-0.190	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.049	0.026	21.428	0.015	0.015	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.066	-0.018	21.272	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.012	-0.008	18.603	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.055	-0.045	20.610	0.012	0.012	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.034	0.034	17.633	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.024	-0.036	20.003	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.025	0.039	21.571	0.007	0.007	0.000	0.000	0.000	0.000

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