FMO DATABASE

FMODB ID: YV1G2

Calculation Name: 1T2O-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T2O

Chain ID: B

ChEMBL ID:

UniProt ID: Q2FV99

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	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	142
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1334319.51887
FMO2-HF: Nuclear repulsion	1278750.801352
FMO2-HF: Total energy	-55568.717518
FMO2-MP2: Total energy	-55733.310959

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:64:GLN)

Summations of interaction energy for fragment #1(B:64:GLN)

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.
-52.722	-52.774	30.524	-14.203	-16.27	-0.035

Interaction energy analysis for fragmet #1(B:64:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.077 / q_NPA : -0.050

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	B	66	PRO	0	-0.023	-0.008	2.573	0.307	3.321	0.405	-1.138	-2.281	0.004
4	B	67	LYS	1	0.929	0.978	4.868	-1.983	-1.955	-0.001	-0.009	-0.018	0.000
5	B	68	ASP	-1	-0.784	-0.913	7.725	0.974	0.974	0.000	0.000	0.000	0.000
6	B	69	LYS	1	0.816	0.913	8.437	0.167	0.167	0.000	0.000	0.000	0.000
7	B	70	SER	0	0.040	0.018	10.269	-0.457	-0.457	0.000	0.000	0.000	0.000
8	B	71	LYS	1	0.855	0.936	2.009	-29.482	-28.555	5.057	-3.008	-2.976	0.045
9	B	72	VAL	0	-0.008	0.003	4.306	-0.524	-0.427	-0.001	-0.027	-0.070	0.000
10	B	73	ALA	0	-0.014	-0.030	2.514	-2.482	-0.980	2.475	-1.682	-2.295	-0.012
11	B	74	GLY	0	0.003	-0.004	1.872	-19.284	-21.472	11.020	-4.501	-4.332	-0.072
12	B	75	TYR	0	-0.010	0.010	3.950	1.766	2.092	0.001	-0.143	-0.183	-0.001
13	B	76	ILE	0	0.017	0.011	7.538	0.004	0.004	0.000	0.000	0.000	0.000
14	B	77	GLU	-1	-0.934	-0.971	10.858	-1.124	-1.124	0.000	0.000	0.000	0.000
15	B	78	ILE	0	-0.025	-0.019	14.052	0.071	0.071	0.000	0.000	0.000	0.000
16	B	79	PRO	0	0.067	0.024	17.556	0.091	0.091	0.000	0.000	0.000	0.000
17	B	80	ASP	-1	-0.817	-0.873	20.261	-0.557	-0.557	0.000	0.000	0.000	0.000
18	B	81	ALA	0	-0.050	-0.013	20.205	0.053	0.053	0.000	0.000	0.000	0.000
19	B	82	ASP	-1	-0.844	-0.900	20.467	-0.746	-0.746	0.000	0.000	0.000	0.000
20	B	83	ILE	0	-0.007	0.008	15.157	-0.010	-0.010	0.000	0.000	0.000	0.000
21	B	84	LYS	1	0.838	0.899	13.880	0.864	0.864	0.000	0.000	0.000	0.000
22	B	85	GLU	-1	-0.892	-0.948	12.079	-1.307	-1.307	0.000	0.000	0.000	0.000
23	B	86	PRO	0	-0.013	0.005	8.125	-0.542	-0.542	0.000	0.000	0.000	0.000
24	B	87	VAL	0	-0.005	-0.007	6.755	0.477	0.477	0.000	0.000	0.000	0.000
25	B	88	TYR	0	0.015	0.000	5.977	-1.852	-1.852	0.000	0.000	0.000	0.000
26	B	89	PRO	0	-0.009	-0.012	6.727	-0.079	-0.079	0.000	0.000	0.000	0.000
27	B	90	GLY	0	0.096	0.087	8.750	0.249	0.249	0.000	0.000	0.000	0.000
28	B	91	PRO	0	-0.054	-0.068	11.919	0.185	0.185	0.000	0.000	0.000	0.000
29	B	92	ALA	0	-0.009	0.011	14.755	-0.024	-0.024	0.000	0.000	0.000	0.000
30	B	93	THR	0	-0.080	-0.070	15.773	0.053	0.053	0.000	0.000	0.000	0.000
31	B	94	PRO	0	0.049	0.014	17.768	-0.090	-0.090	0.000	0.000	0.000	0.000
32	B	95	GLU	-1	-0.838	-0.893	17.797	-0.378	-0.378	0.000	0.000	0.000	0.000
33	B	96	GLN	0	-0.055	-0.025	11.090	0.216	0.216	0.000	0.000	0.000	0.000
34	B	97	LEU	0	0.040	0.018	14.288	-0.132	-0.132	0.000	0.000	0.000	0.000
35	B	98	ASN	0	-0.055	-0.029	16.251	-0.058	-0.058	0.000	0.000	0.000	0.000
36	B	99	ARG	1	0.822	0.933	11.487	0.496	0.496	0.000	0.000	0.000	0.000
37	B	100	GLY	0	0.020	-0.001	12.925	-0.063	-0.063	0.000	0.000	0.000	0.000
38	B	101	VAL	0	0.006	0.024	11.592	0.013	0.013	0.000	0.000	0.000	0.000
39	B	102	SER	0	-0.015	-0.015	10.455	-0.362	-0.362	0.000	0.000	0.000	0.000
40	B	103	PHE	0	-0.030	-0.015	5.263	-0.020	-0.020	0.000	0.000	0.000	0.000
41	B	104	ALA	0	-0.001	-0.010	11.118	0.235	0.235	0.000	0.000	0.000	0.000
42	B	105	GLU	-1	-0.935	-0.974	13.059	-0.376	-0.376	0.000	0.000	0.000	0.000
43	B	106	GLU	-1	-0.883	-0.948	11.400	-0.330	-0.330	0.000	0.000	0.000	0.000
44	B	107	ASN	0	-0.111	-0.059	8.316	0.170	0.170	0.000	0.000	0.000	0.000
45	B	108	GLU	-1	-0.668	-0.811	8.520	-1.189	-1.189	0.000	0.000	0.000	0.000
46	B	109	SER	0	0.016	-0.001	6.767	0.113	0.113	0.000	0.000	0.000	0.000
47	B	110	LEU	0	0.004	-0.002	4.418	-0.506	-0.405	-0.001	-0.005	-0.094	0.000
48	B	111	ASP	-1	-0.810	-0.892	6.857	-0.572	-0.572	0.000	0.000	0.000	0.000
49	B	112	ASP	-1	-0.865	-0.921	9.957	-0.265	-0.265	0.000	0.000	0.000	0.000
50	B	113	GLN	0	-0.115	-0.074	11.973	-0.143	-0.143	0.000	0.000	0.000	0.000
51	B	114	ASN	0	0.008	-0.002	14.559	-0.077	-0.077	0.000	0.000	0.000	0.000
52	B	115	ILE	0	0.019	0.053	8.170	-0.010	-0.010	0.000	0.000	0.000	0.000
53	B	116	SER	0	-0.014	-0.030	11.983	0.095	0.095	0.000	0.000	0.000	0.000
54	B	117	ILE	0	-0.022	-0.005	10.106	-0.194	-0.194	0.000	0.000	0.000	0.000
55	B	118	ALA	0	0.002	0.004	13.538	0.205	0.205	0.000	0.000	0.000	0.000
56	B	119	GLY	0	0.054	0.020	14.743	-0.194	-0.194	0.000	0.000	0.000	0.000
57	B	120	HIS	0	0.021	0.018	16.998	0.075	0.075	0.000	0.000	0.000	0.000
58	B	121	THR	0	-0.045	-0.016	20.223	-0.053	-0.053	0.000	0.000	0.000	0.000
59	B	122	PHE	0	0.033	0.018	22.365	0.037	0.037	0.000	0.000	0.000	0.000
60	B	123	ILE	0	0.029	0.012	25.436	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	124	ASP	-1	-0.891	-0.947	28.192	-0.390	-0.390	0.000	0.000	0.000	0.000
62	B	125	ARG	1	0.866	0.939	22.394	0.504	0.504	0.000	0.000	0.000	0.000
63	B	126	PRO	0	0.049	0.006	24.068	-0.056	-0.056	0.000	0.000	0.000	0.000
64	B	127	ASN	0	-0.049	-0.031	21.540	0.016	0.016	0.000	0.000	0.000	0.000
65	B	128	TYR	0	0.020	0.031	19.160	-0.062	-0.062	0.000	0.000	0.000	0.000
66	B	129	GLN	0	0.020	0.024	15.890	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	130	PHE	0	-0.016	-0.011	14.312	-0.050	-0.050	0.000	0.000	0.000	0.000
68	B	131	THR	0	-0.027	-0.015	19.255	0.080	0.080	0.000	0.000	0.000	0.000
69	B	132	ASN	0	-0.019	-0.025	22.006	0.094	0.094	0.000	0.000	0.000	0.000
70	B	133	LEU	0	0.044	0.031	18.979	0.005	0.005	0.000	0.000	0.000	0.000
71	B	134	LYS	1	0.891	0.951	21.983	0.467	0.467	0.000	0.000	0.000	0.000
72	B	135	ALA	0	-0.018	-0.002	24.619	0.042	0.042	0.000	0.000	0.000	0.000
73	B	136	ALA	0	-0.010	0.022	22.061	0.017	0.017	0.000	0.000	0.000	0.000
74	B	137	LYS	1	0.887	0.925	24.195	0.571	0.571	0.000	0.000	0.000	0.000
75	B	138	LYS	1	0.897	0.936	25.413	0.380	0.380	0.000	0.000	0.000	0.000
76	B	139	GLY	0	-0.030	-0.036	25.158	0.028	0.028	0.000	0.000	0.000	0.000
77	B	140	SER	0	-0.034	-0.034	22.393	0.006	0.006	0.000	0.000	0.000	0.000
78	B	141	MET	0	-0.037	-0.013	18.560	0.008	0.008	0.000	0.000	0.000	0.000
79	B	142	VAL	0	-0.004	-0.002	14.468	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	143	TYR	0	-0.002	-0.011	13.573	0.073	0.073	0.000	0.000	0.000	0.000
81	B	144	PHE	0	0.052	0.024	6.595	-0.237	-0.237	0.000	0.000	0.000	0.000
82	B	145	LYS	1	0.926	0.968	6.919	2.684	2.684	0.000	0.000	0.000	0.000
83	B	146	VAL	0	0.042	0.032	1.911	-0.373	-5.546	11.379	-3.267	-2.939	0.003
84	B	147	GLY	0	0.017	0.012	3.187	0.714	1.826	0.164	-0.445	-0.831	-0.002
85	B	148	ASN	0	-0.046	-0.038	3.488	0.742	0.944	0.026	0.022	-0.251	0.000
86	B	149	GLU	-1	-0.830	-0.908	5.649	-0.916	-0.916	0.000	0.000	0.000	0.000
87	B	150	THR	0	-0.047	-0.020	7.394	-0.883	-0.883	0.000	0.000	0.000	0.000
88	B	151	ARG	1	0.812	0.892	9.206	1.419	1.419	0.000	0.000	0.000	0.000
89	B	152	LYS	1	0.939	0.964	11.623	0.657	0.657	0.000	0.000	0.000	0.000
90	B	153	TYR	0	-0.005	-0.014	11.678	0.033	0.033	0.000	0.000	0.000	0.000
91	B	154	LYS	1	0.955	0.974	16.992	0.575	0.575	0.000	0.000	0.000	0.000
92	B	155	MET	0	-0.006	0.020	19.592	0.045	0.045	0.000	0.000	0.000	0.000
93	B	156	THR	0	0.000	-0.005	22.211	0.089	0.089	0.000	0.000	0.000	0.000
94	B	157	SER	0	-0.011	-0.040	24.723	-0.012	-0.012	0.000	0.000	0.000	0.000
95	B	158	ILE	0	0.009	0.022	24.517	0.020	0.020	0.000	0.000	0.000	0.000
96	B	159	ARG	1	0.878	0.936	24.095	0.495	0.495	0.000	0.000	0.000	0.000
97	B	160	ASP	-1	-0.818	-0.894	25.017	-0.436	-0.436	0.000	0.000	0.000	0.000
98	B	161	VAL	0	-0.001	0.012	26.147	0.046	0.046	0.000	0.000	0.000	0.000
99	B	162	LYS	1	0.888	0.922	26.379	0.286	0.286	0.000	0.000	0.000	0.000
100	B	163	PRO	0	0.027	0.016	24.316	0.012	0.012	0.000	0.000	0.000	0.000
101	B	164	THR	0	-0.007	0.000	26.290	0.009	0.009	0.000	0.000	0.000	0.000
102	B	165	ASP	-1	-0.861	-0.913	29.529	-0.309	-0.309	0.000	0.000	0.000	0.000
103	B	166	VAL	0	-0.052	-0.036	26.386	0.004	0.004	0.000	0.000	0.000	0.000
104	B	167	GLY	0	0.036	0.023	26.445	0.015	0.015	0.000	0.000	0.000	0.000
105	B	168	VAL	0	0.005	0.000	22.906	-0.024	-0.024	0.000	0.000	0.000	0.000
106	B	169	LEU	0	-0.031	0.018	17.036	-0.046	-0.046	0.000	0.000	0.000	0.000
107	B	170	ASP	-1	-0.884	-0.941	19.720	-0.327	-0.327	0.000	0.000	0.000	0.000
108	B	171	GLU	-1	-0.850	-0.967	19.767	-0.209	-0.209	0.000	0.000	0.000	0.000
109	B	172	GLN	0	0.004	0.006	21.947	-0.011	-0.011	0.000	0.000	0.000	0.000
110	B	173	LYS	1	0.804	0.920	18.670	0.469	0.469	0.000	0.000	0.000	0.000
111	B	174	GLY	0	0.001	-0.009	22.392	-0.017	-0.017	0.000	0.000	0.000	0.000
112	B	175	LYS	1	0.917	0.974	21.223	0.194	0.194	0.000	0.000	0.000	0.000
113	B	176	ASP	-1	-0.918	-0.946	19.858	-0.414	-0.414	0.000	0.000	0.000	0.000
114	B	177	LYS	1	0.807	0.915	12.454	0.508	0.508	0.000	0.000	0.000	0.000
115	B	178	GLN	0	-0.032	-0.032	15.355	0.042	0.042	0.000	0.000	0.000	0.000
116	B	179	LEU	0	0.009	0.014	11.931	-0.085	-0.085	0.000	0.000	0.000	0.000
117	B	180	THR	0	-0.047	-0.042	14.965	0.130	0.130	0.000	0.000	0.000	0.000
118	B	181	LEU	0	-0.007	-0.004	14.838	-0.106	-0.106	0.000	0.000	0.000	0.000
119	B	182	ILE	0	-0.021	-0.034	17.417	0.145	0.145	0.000	0.000	0.000	0.000
120	B	183	THR	0	-0.001	-0.008	18.675	-0.097	-0.097	0.000	0.000	0.000	0.000
121	B	184	ALA	0	-0.033	-0.019	20.930	0.067	0.067	0.000	0.000	0.000	0.000
122	B	185	ASP	-1	-0.772	-0.901	22.622	-0.442	-0.442	0.000	0.000	0.000	0.000
123	B	186	ASP	-1	-0.871	-0.939	25.669	-0.310	-0.310	0.000	0.000	0.000	0.000
124	B	187	TYR	0	-0.027	-0.001	24.929	-0.006	-0.006	0.000	0.000	0.000	0.000
125	B	188	ASN	0	-0.050	-0.041	27.465	0.041	0.041	0.000	0.000	0.000	0.000
126	B	189	GLU	-1	-0.903	-0.970	28.974	-0.238	-0.238	0.000	0.000	0.000	0.000
127	B	190	LYS	1	0.916	0.966	30.143	0.159	0.159	0.000	0.000	0.000	0.000
128	B	191	THR	0	-0.021	-0.023	30.220	0.010	0.010	0.000	0.000	0.000	0.000
129	B	192	GLY	0	0.050	0.047	26.624	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	193	VAL	0	-0.066	-0.026	25.236	-0.044	-0.044	0.000	0.000	0.000	0.000
131	B	194	TRP	0	-0.016	-0.001	21.633	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	195	GLU	-1	-0.823	-0.912	26.091	-0.283	-0.283	0.000	0.000	0.000	0.000
133	B	196	LYS	1	0.728	0.863	27.780	0.369	0.369	0.000	0.000	0.000	0.000
134	B	197	ARG	1	0.985	0.988	23.084	0.430	0.430	0.000	0.000	0.000	0.000
135	B	198	LYS	1	0.743	0.862	24.037	0.486	0.486	0.000	0.000	0.000	0.000
136	B	199	ILE	0	0.037	0.018	21.251	-0.067	-0.067	0.000	0.000	0.000	0.000
137	B	200	PHE	0	0.020	-0.009	20.474	0.060	0.060	0.000	0.000	0.000	0.000
138	B	201	VAL	0	0.027	0.029	19.680	-0.071	-0.071	0.000	0.000	0.000	0.000
139	B	202	ALA	0	0.013	0.010	17.538	0.066	0.066	0.000	0.000	0.000	0.000
140	B	203	THR	0	0.021	0.015	17.888	-0.022	-0.022	0.000	0.000	0.000	0.000
141	B	204	GLU	-1	-0.836	-0.924	13.338	-0.992	-0.992	0.000	0.000	0.000	0.000
142	B	205	VAL	0	-0.060	-0.022	17.177	0.069	0.069	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:64:GLN)