FMO DATABASE

FMODB ID: 17J5Z

Calculation Name: 5T11-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5T11

Chain ID: J

ChEMBL ID:

UniProt ID: B2T2U6

Base Structure: X-ray

Registration Date: 2023-06-21

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	139
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1103377.174467
FMO2-HF: Nuclear repulsion	1052951.201001
FMO2-HF: Total energy	-50425.973466
FMO2-MP2: Total energy	-50574.904925

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(J:4:MET)

Summations of interaction energy for fragment #1(J:4: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.
-5.558	0.023	0.408	-2.358	-3.632	-0.005

Interaction energy analysis for fragmet #1(J:4:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.006

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	J	6	THR	0	-0.092	-0.040	3.092	-2.313	0.154	0.121	-1.379	-1.210	-0.004
4	J	7	VAL	0	0.033	0.002	5.422	0.045	0.045	0.000	0.000	0.000	0.000
5	J	8	ARG	1	0.890	0.952	8.049	0.047	0.047	0.000	0.000	0.000	0.000
6	J	9	GLN	0	-0.003	-0.009	11.274	-0.002	-0.002	0.000	0.000	0.000	0.000
7	J	10	THR	0	0.000	0.012	14.682	0.001	0.001	0.000	0.000	0.000	0.000
8	J	11	SER	0	-0.004	-0.007	18.165	-0.009	-0.009	0.000	0.000	0.000	0.000
9	J	12	GLY	0	0.047	0.018	20.504	0.004	0.004	0.000	0.000	0.000	0.000
10	J	13	PRO	0	-0.016	0.012	22.135	-0.003	-0.003	0.000	0.000	0.000	0.000
11	J	14	ALA	0	-0.028	-0.029	22.785	-0.006	-0.006	0.000	0.000	0.000	0.000
12	J	15	LEU	0	0.023	0.027	21.730	0.005	0.005	0.000	0.000	0.000	0.000
13	J	16	ALA	0	0.036	0.008	24.751	-0.004	-0.004	0.000	0.000	0.000	0.000
14	J	17	ARG	1	0.970	0.978	26.349	0.036	0.036	0.000	0.000	0.000	0.000
15	J	18	GLY	0	-0.038	-0.029	27.475	0.002	0.002	0.000	0.000	0.000	0.000
16	J	19	ASP	-1	-0.829	-0.902	27.122	-0.029	-0.029	0.000	0.000	0.000	0.000
17	J	20	LYS	1	0.897	0.962	27.652	0.016	0.016	0.000	0.000	0.000	0.000
18	J	21	VAL	0	0.014	0.018	23.275	0.001	0.001	0.000	0.000	0.000	0.000
19	J	22	ALA	0	-0.014	-0.008	26.610	0.001	0.001	0.000	0.000	0.000	0.000
20	J	23	VAL	0	0.005	-0.003	21.961	-0.001	-0.001	0.000	0.000	0.000	0.000
21	J	24	VAL	0	-0.010	-0.018	24.608	0.002	0.002	0.000	0.000	0.000	0.000
22	J	25	SER	0	-0.008	-0.012	25.020	0.000	0.000	0.000	0.000	0.000	0.000
23	J	26	ILE	0	-0.032	0.003	19.019	0.000	0.000	0.000	0.000	0.000	0.000
24	J	27	ALA	0	0.002	0.013	22.542	0.002	0.002	0.000	0.000	0.000	0.000
25	J	28	ASN	0	0.025	-0.007	20.778	0.001	0.001	0.000	0.000	0.000	0.000
26	J	29	TYR	0	-0.033	-0.011	19.381	0.000	0.000	0.000	0.000	0.000	0.000
27	J	30	THR	0	-0.045	-0.022	16.817	0.001	0.001	0.000	0.000	0.000	0.000
28	J	31	GLU	-1	-0.917	-0.964	19.431	0.014	0.014	0.000	0.000	0.000	0.000
29	J	32	THR	0	-0.065	-0.051	17.763	-0.001	-0.001	0.000	0.000	0.000	0.000
30	J	33	PRO	0	0.010	-0.002	20.884	0.000	0.000	0.000	0.000	0.000	0.000
31	J	34	ASP	-1	-0.840	-0.917	22.883	0.012	0.012	0.000	0.000	0.000	0.000
32	J	35	ALA	0	0.000	-0.001	18.466	0.000	0.000	0.000	0.000	0.000	0.000
33	J	36	GLY	0	0.032	0.017	19.489	0.001	0.001	0.000	0.000	0.000	0.000
34	J	37	HIS	0	0.004	0.005	21.366	-0.002	-0.002	0.000	0.000	0.000	0.000
35	J	38	SER	0	-0.040	-0.017	18.617	-0.001	-0.001	0.000	0.000	0.000	0.000
36	J	39	ALA	0	-0.003	-0.005	17.195	0.000	0.000	0.000	0.000	0.000	0.000
37	J	40	GLU	-1	-0.814	-0.909	18.105	-0.005	-0.005	0.000	0.000	0.000	0.000
38	J	41	SER	0	-0.007	-0.004	21.037	-0.005	-0.005	0.000	0.000	0.000	0.000
39	J	42	ILE	0	-0.031	-0.011	14.351	-0.004	-0.004	0.000	0.000	0.000	0.000
40	J	43	ALA	0	0.025	0.035	16.958	-0.009	-0.009	0.000	0.000	0.000	0.000
41	J	44	ALA	0	0.028	0.008	17.897	-0.008	-0.008	0.000	0.000	0.000	0.000
42	J	45	ASN	0	-0.005	-0.016	19.448	-0.005	-0.005	0.000	0.000	0.000	0.000
43	J	46	THR	0	-0.055	-0.031	14.468	-0.007	-0.007	0.000	0.000	0.000	0.000
44	J	47	LEU	0	-0.001	-0.003	17.336	-0.009	-0.009	0.000	0.000	0.000	0.000
45	J	48	ARG	1	0.896	0.943	19.819	0.016	0.016	0.000	0.000	0.000	0.000
46	J	49	ALA	0	-0.031	-0.006	17.855	-0.002	-0.002	0.000	0.000	0.000	0.000
47	J	50	GLY	0	-0.009	0.001	18.824	-0.007	-0.007	0.000	0.000	0.000	0.000
48	J	51	GLY	0	0.012	0.003	19.349	-0.002	-0.002	0.000	0.000	0.000	0.000
49	J	52	ILE	0	-0.019	-0.010	22.113	0.003	0.003	0.000	0.000	0.000	0.000
50	J	53	ALA	0	-0.051	-0.026	24.531	0.002	0.002	0.000	0.000	0.000	0.000
51	J	54	ASP	-1	-0.883	-0.944	27.727	-0.016	-0.016	0.000	0.000	0.000	0.000
52	J	55	VAL	0	0.044	0.023	23.242	-0.001	-0.001	0.000	0.000	0.000	0.000
53	J	56	ARG	1	0.830	0.906	26.574	0.015	0.015	0.000	0.000	0.000	0.000
54	J	57	ILE	0	0.033	0.019	23.932	-0.001	-0.001	0.000	0.000	0.000	0.000
55	J	58	ALA	0	-0.033	-0.011	27.239	0.000	0.000	0.000	0.000	0.000	0.000
56	J	59	PRO	0	-0.015	-0.004	29.362	0.001	0.001	0.000	0.000	0.000	0.000
57	J	60	ALA	0	0.020	0.013	30.474	0.001	0.001	0.000	0.000	0.000	0.000
58	J	78	LYS	1	1.002	0.973	33.738	0.000	0.000	0.000	0.000	0.000	0.000
59	J	79	ALA	0	0.098	0.061	31.749	0.000	0.000	0.000	0.000	0.000	0.000
60	J	80	MET	0	0.005	-0.006	30.243	-0.001	-0.001	0.000	0.000	0.000	0.000
61	J	81	GLU	-1	-0.973	-0.978	33.704	-0.004	-0.004	0.000	0.000	0.000	0.000
62	J	82	TRP	0	0.099	0.050	30.052	-0.001	-0.001	0.000	0.000	0.000	0.000
63	J	83	ALA	0	0.044	0.044	31.320	-0.001	-0.001	0.000	0.000	0.000	0.000
64	J	84	ARG	1	0.964	0.979	33.081	0.006	0.006	0.000	0.000	0.000	0.000
65	J	85	SER	0	-0.067	-0.045	36.008	0.000	0.000	0.000	0.000	0.000	0.000
66	J	86	GLN	0	-0.042	-0.002	33.207	0.000	0.000	0.000	0.000	0.000	0.000
67	J	87	ASN	0	-0.045	-0.020	34.322	-0.001	-0.001	0.000	0.000	0.000	0.000
68	J	88	ALA	0	-0.025	-0.012	29.777	-0.001	-0.001	0.000	0.000	0.000	0.000
69	J	89	ARG	1	0.923	0.962	29.606	0.025	0.025	0.000	0.000	0.000	0.000
70	J	90	TYR	0	-0.004	-0.015	25.583	-0.001	-0.001	0.000	0.000	0.000	0.000
71	J	91	VAL	0	0.003	-0.007	25.951	0.001	0.001	0.000	0.000	0.000	0.000
72	J	92	LEU	0	-0.039	0.004	18.539	-0.002	-0.002	0.000	0.000	0.000	0.000
73	J	93	SER	0	0.023	0.004	22.207	0.003	0.003	0.000	0.000	0.000	0.000
74	J	94	GLY	0	0.043	0.008	19.398	-0.005	-0.005	0.000	0.000	0.000	0.000
75	J	95	ALA	0	-0.003	0.016	18.500	0.003	0.003	0.000	0.000	0.000	0.000
76	J	96	VAL	0	-0.027	-0.009	15.756	-0.001	-0.001	0.000	0.000	0.000	0.000
77	J	97	GLU	-1	-0.811	-0.902	14.488	0.011	0.011	0.000	0.000	0.000	0.000
78	J	98	GLU	-1	-0.934	-0.975	10.322	-0.070	-0.070	0.000	0.000	0.000	0.000
79	J	99	TRP	0	0.036	-0.001	13.493	0.015	0.015	0.000	0.000	0.000	0.000
80	J	100	ARG	1	0.961	1.000	13.175	0.007	0.007	0.000	0.000	0.000	0.000
81	J	101	TYR	0	0.055	0.044	12.644	0.015	0.015	0.000	0.000	0.000	0.000
82	J	102	LYS	1	0.847	0.922	8.011	0.277	0.277	0.000	0.000	0.000	0.000
83	J	103	THR	0	-0.022	-0.011	13.069	0.014	0.014	0.000	0.000	0.000	0.000
84	J	104	GLY	0	0.049	0.025	15.615	-0.007	-0.007	0.000	0.000	0.000	0.000
85	J	105	VAL	0	0.013	-0.003	17.104	0.002	0.002	0.000	0.000	0.000	0.000
86	J	106	ASP	-1	-0.932	-0.959	14.822	0.016	0.016	0.000	0.000	0.000	0.000
87	J	107	GLY	0	-0.007	0.012	13.053	-0.012	-0.012	0.000	0.000	0.000	0.000
88	J	108	GLU	-1	-0.838	-0.930	7.412	-0.255	-0.255	0.000	0.000	0.000	0.000
89	J	109	PRO	0	-0.070	-0.016	9.140	-0.026	-0.026	0.000	0.000	0.000	0.000
90	J	110	VAL	0	-0.019	-0.004	7.149	0.007	0.007	0.000	0.000	0.000	0.000
91	J	111	VAL	0	-0.004	-0.016	8.484	0.049	0.049	0.000	0.000	0.000	0.000
92	J	112	GLY	0	-0.002	-0.008	9.199	-0.041	-0.041	0.000	0.000	0.000	0.000
93	J	113	VAL	0	-0.020	-0.002	11.498	0.011	0.011	0.000	0.000	0.000	0.000
94	J	114	THR	0	-0.025	-0.023	12.958	-0.013	-0.013	0.000	0.000	0.000	0.000
95	J	115	PHE	0	-0.008	-0.020	13.785	0.001	0.001	0.000	0.000	0.000	0.000
96	J	116	GLU	-1	-0.918	-0.971	17.738	-0.008	-0.008	0.000	0.000	0.000	0.000
97	J	117	LEU	0	-0.019	-0.016	20.805	0.000	0.000	0.000	0.000	0.000	0.000
98	J	118	ILE	0	-0.026	-0.023	22.702	0.000	0.000	0.000	0.000	0.000	0.000
99	J	119	ASP	-1	-0.801	-0.855	26.441	-0.020	-0.020	0.000	0.000	0.000	0.000
100	J	120	VAL	0	-0.024	-0.019	29.108	0.003	0.003	0.000	0.000	0.000	0.000
101	J	121	SER	0	-0.137	-0.106	31.825	0.002	0.002	0.000	0.000	0.000	0.000
102	J	122	ASN	0	0.028	-0.005	32.024	0.001	0.001	0.000	0.000	0.000	0.000
103	J	123	GLY	0	-0.068	-0.026	31.539	0.001	0.001	0.000	0.000	0.000	0.000
104	J	124	ALA	0	0.006	0.012	29.661	0.001	0.001	0.000	0.000	0.000	0.000
105	J	125	VAL	0	0.031	0.016	23.244	-0.002	-0.002	0.000	0.000	0.000	0.000
106	J	126	VAL	0	-0.028	-0.014	24.455	0.000	0.000	0.000	0.000	0.000	0.000
107	J	127	TRP	0	0.014	-0.016	15.154	-0.002	-0.002	0.000	0.000	0.000	0.000
108	J	128	SER	0	0.002	0.021	18.804	0.007	0.007	0.000	0.000	0.000	0.000
109	J	129	ALA	0	-0.008	-0.004	13.330	-0.012	-0.012	0.000	0.000	0.000	0.000
110	J	130	THR	0	0.037	0.022	11.358	0.017	0.017	0.000	0.000	0.000	0.000
111	J	131	GLY	0	-0.031	-0.025	8.738	-0.043	-0.043	0.000	0.000	0.000	0.000
112	J	132	THR	0	0.022	0.015	6.996	-0.031	-0.031	0.000	0.000	0.000	0.000
113	J	133	ARG	1	0.910	0.951	3.659	-2.326	-1.019	0.224	-0.354	-1.176	0.001
114	J	134	THR	0	0.000	0.014	3.086	-0.802	0.103	0.044	-0.321	-0.628	0.000
115	J	135	GLY	0	-0.043	-0.021	3.545	0.079	0.981	0.019	-0.304	-0.618	-0.002
116	J	136	TRP	0	-0.007	-0.022	5.360	-0.644	-0.644	0.000	0.000	0.000	0.000
117	J	137	SER	0	0.117	0.058	8.085	-0.011	-0.011	0.000	0.000	0.000	0.000
118	J	138	ARG	1	0.962	0.997	11.345	-0.127	-0.127	0.000	0.000	0.000	0.000
119	J	139	SER	0	-0.069	-0.034	9.245	0.082	0.082	0.000	0.000	0.000	0.000
120	J	140	GLY	0	0.088	0.040	11.374	-0.033	-0.033	0.000	0.000	0.000	0.000
121	J	141	LEU	0	0.041	-0.004	11.460	0.054	0.054	0.000	0.000	0.000	0.000
122	J	142	SER	0	0.025	0.016	12.264	0.023	0.023	0.000	0.000	0.000	0.000
123	J	143	SER	0	0.008	0.004	10.420	-0.011	-0.011	0.000	0.000	0.000	0.000
124	J	144	VAL	0	-0.004	-0.004	6.975	0.043	0.043	0.000	0.000	0.000	0.000
125	J	145	ALA	0	0.037	0.023	8.347	0.014	0.014	0.000	0.000	0.000	0.000
126	J	146	THR	0	0.011	0.000	11.005	-0.037	-0.037	0.000	0.000	0.000	0.000
127	J	147	SER	0	-0.039	-0.023	6.602	-0.062	-0.062	0.000	0.000	0.000	0.000
128	J	148	LEU	0	-0.082	-0.024	6.115	-0.086	-0.086	0.000	0.000	0.000	0.000
129	J	149	ILE	0	0.055	0.024	7.753	-0.087	-0.087	0.000	0.000	0.000	0.000
130	J	150	ALA	0	0.029	0.021	10.418	-0.024	-0.024	0.000	0.000	0.000	0.000
131	J	151	LYS	1	0.937	0.966	4.915	0.609	0.609	0.000	0.000	0.000	0.000
132	J	152	VAL	0	-0.015	-0.003	8.924	-0.020	-0.020	0.000	0.000	0.000	0.000
133	J	153	LEU	0	0.047	0.014	10.837	0.001	0.001	0.000	0.000	0.000	0.000
134	J	154	SER	0	-0.009	0.002	11.472	0.003	0.003	0.000	0.000	0.000	0.000
135	J	155	PRO	0	-0.049	-0.026	13.226	0.008	0.008	0.000	0.000	0.000	0.000
136	J	156	LEU	0	-0.024	-0.003	16.442	0.012	0.012	0.000	0.000	0.000	0.000
137	J	157	GLN	0	-0.031	-0.004	15.249	-0.003	-0.003	0.000	0.000	0.000	0.000
138	J	158	ALA	0	-0.043	-0.012	19.320	0.002	0.002	0.000	0.000	0.000	0.000
139	J	159	ARG	1	0.838	0.925	19.689	0.073	0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:4:MET)