FMO DATABASE

FMODB ID: G6Q81

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1103902.314483
FMO2-HF: Nuclear repulsion	1053476.121237
FMO2-HF: Total energy	-50426.193246
FMO2-MP2: Total energy	-50575.092503

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.
-4.967	0.62	0.422	-2.319	-3.689	-0.003

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 : 0.012 / 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	J	6	THR	0	-0.079	-0.034	3.131	-2.246	0.144	0.097	-1.317	-1.169	-0.003
4	J	7	VAL	0	0.018	-0.001	5.514	0.019	0.019	0.000	0.000	0.000	0.000
5	J	8	ARG	1	0.889	0.951	8.260	0.149	0.149	0.000	0.000	0.000	0.000
6	J	9	GLN	0	-0.005	-0.015	11.416	-0.011	-0.011	0.000	0.000	0.000	0.000
7	J	10	THR	0	0.013	0.021	14.738	0.005	0.005	0.000	0.000	0.000	0.000
8	J	11	SER	0	0.028	0.003	18.257	-0.010	-0.010	0.000	0.000	0.000	0.000
9	J	12	GLY	0	0.015	0.006	20.606	0.003	0.003	0.000	0.000	0.000	0.000
10	J	13	PRO	0	-0.007	0.015	22.244	-0.002	-0.002	0.000	0.000	0.000	0.000
11	J	14	ALA	0	-0.031	-0.027	22.927	-0.008	-0.008	0.000	0.000	0.000	0.000
12	J	15	LEU	0	0.019	0.023	22.062	0.006	0.006	0.000	0.000	0.000	0.000
13	J	16	ALA	0	0.041	0.015	24.906	-0.003	-0.003	0.000	0.000	0.000	0.000
14	J	17	ARG	1	0.947	0.958	26.347	0.049	0.049	0.000	0.000	0.000	0.000
15	J	18	GLY	0	-0.025	-0.022	27.648	0.001	0.001	0.000	0.000	0.000	0.000
16	J	19	ASP	-1	-0.809	-0.878	27.301	-0.043	-0.043	0.000	0.000	0.000	0.000
17	J	20	LYS	1	0.855	0.929	27.775	0.027	0.027	0.000	0.000	0.000	0.000
18	J	21	VAL	0	0.014	0.014	23.334	0.000	0.000	0.000	0.000	0.000	0.000
19	J	22	ALA	0	-0.014	-0.006	26.691	0.001	0.001	0.000	0.000	0.000	0.000
20	J	23	VAL	0	0.004	-0.003	21.968	-0.002	-0.002	0.000	0.000	0.000	0.000
21	J	24	VAL	0	-0.019	-0.021	24.625	0.004	0.004	0.000	0.000	0.000	0.000
22	J	25	SER	0	0.018	0.008	24.984	-0.001	-0.001	0.000	0.000	0.000	0.000
23	J	26	ILE	0	-0.036	0.003	18.959	-0.001	-0.001	0.000	0.000	0.000	0.000
24	J	27	ALA	0	0.003	0.013	22.469	0.003	0.003	0.000	0.000	0.000	0.000
25	J	28	ASN	0	0.022	-0.006	20.691	-0.007	-0.007	0.000	0.000	0.000	0.000
26	J	29	TYR	0	-0.032	-0.011	19.239	0.005	0.005	0.000	0.000	0.000	0.000
27	J	30	THR	0	-0.043	-0.026	16.609	0.000	0.000	0.000	0.000	0.000	0.000
28	J	31	GLU	-1	-0.923	-0.964	19.273	-0.010	-0.010	0.000	0.000	0.000	0.000
29	J	32	THR	0	-0.056	-0.040	17.728	0.003	0.003	0.000	0.000	0.000	0.000
30	J	33	PRO	0	0.018	0.003	20.787	-0.002	-0.002	0.000	0.000	0.000	0.000
31	J	34	ASP	-1	-0.824	-0.903	22.875	-0.012	-0.012	0.000	0.000	0.000	0.000
32	J	35	ALA	0	0.016	0.012	18.465	-0.001	-0.001	0.000	0.000	0.000	0.000
33	J	36	GLY	0	0.031	0.018	19.384	-0.003	-0.003	0.000	0.000	0.000	0.000
34	J	37	HIS	0	-0.013	-0.016	21.293	-0.003	-0.003	0.000	0.000	0.000	0.000
35	J	38	SER	0	-0.055	-0.028	18.853	0.000	0.000	0.000	0.000	0.000	0.000
36	J	39	ALA	0	-0.007	-0.008	17.139	-0.002	-0.002	0.000	0.000	0.000	0.000
37	J	40	GLU	-1	-0.807	-0.902	18.050	-0.036	-0.036	0.000	0.000	0.000	0.000
38	J	41	SER	0	-0.024	-0.014	20.975	-0.003	-0.003	0.000	0.000	0.000	0.000
39	J	42	ILE	0	-0.027	-0.013	14.403	-0.003	-0.003	0.000	0.000	0.000	0.000
40	J	43	ALA	0	0.025	0.031	17.001	-0.009	-0.009	0.000	0.000	0.000	0.000
41	J	44	ALA	0	0.029	0.010	17.931	-0.005	-0.005	0.000	0.000	0.000	0.000
42	J	45	ASN	0	0.003	-0.009	19.515	-0.001	-0.001	0.000	0.000	0.000	0.000
43	J	46	THR	0	-0.049	-0.023	14.557	-0.007	-0.007	0.000	0.000	0.000	0.000
44	J	47	LEU	0	0.003	0.001	17.440	-0.007	-0.007	0.000	0.000	0.000	0.000
45	J	48	ARG	1	0.868	0.921	19.935	0.039	0.039	0.000	0.000	0.000	0.000
46	J	49	ALA	0	-0.031	-0.008	18.037	0.001	0.001	0.000	0.000	0.000	0.000
47	J	50	GLY	0	-0.008	0.003	19.008	-0.005	-0.005	0.000	0.000	0.000	0.000
48	J	51	GLY	0	0.024	0.010	19.525	-0.001	-0.001	0.000	0.000	0.000	0.000
49	J	52	ILE	0	-0.014	-0.001	22.216	0.006	0.006	0.000	0.000	0.000	0.000
50	J	53	ALA	0	-0.053	-0.026	24.680	0.002	0.002	0.000	0.000	0.000	0.000
51	J	54	ASP	-1	-0.817	-0.877	27.872	-0.030	-0.030	0.000	0.000	0.000	0.000
52	J	55	VAL	0	0.038	0.018	23.286	-0.001	-0.001	0.000	0.000	0.000	0.000
53	J	56	ARG	1	0.818	0.894	26.660	0.030	0.030	0.000	0.000	0.000	0.000
54	J	57	ILE	0	0.037	0.021	24.112	-0.002	-0.002	0.000	0.000	0.000	0.000
55	J	58	ALA	0	-0.030	-0.011	27.254	0.002	0.002	0.000	0.000	0.000	0.000
56	J	59	PRO	0	-0.020	-0.004	29.340	0.000	0.000	0.000	0.000	0.000	0.000
57	J	60	ALA	0	0.025	0.014	30.317	0.000	0.000	0.000	0.000	0.000	0.000
58	J	78	LYS	1	1.037	1.010	33.443	0.015	0.015	0.000	0.000	0.000	0.000
59	J	79	ALA	0	0.055	0.022	31.740	0.000	0.000	0.000	0.000	0.000	0.000
60	J	80	MET	0	0.015	-0.003	30.073	-0.001	-0.001	0.000	0.000	0.000	0.000
61	J	81	GLU	-1	-0.974	-0.977	33.689	-0.015	-0.015	0.000	0.000	0.000	0.000
62	J	82	TRP	0	0.079	0.038	30.038	-0.001	-0.001	0.000	0.000	0.000	0.000
63	J	83	ALA	0	0.056	0.036	31.371	0.000	0.000	0.000	0.000	0.000	0.000
64	J	84	ARG	1	0.977	0.984	33.110	0.018	0.018	0.000	0.000	0.000	0.000
65	J	85	SER	0	-0.073	-0.034	36.050	0.000	0.000	0.000	0.000	0.000	0.000
66	J	86	GLN	0	-0.032	-0.006	33.165	0.000	0.000	0.000	0.000	0.000	0.000
67	J	87	ASN	0	-0.073	-0.036	34.394	-0.001	-0.001	0.000	0.000	0.000	0.000
68	J	88	ALA	0	-0.016	-0.006	29.867	-0.001	-0.001	0.000	0.000	0.000	0.000
69	J	89	ARG	1	0.894	0.935	29.588	0.041	0.041	0.000	0.000	0.000	0.000
70	J	90	TYR	0	-0.022	-0.026	25.619	-0.001	-0.001	0.000	0.000	0.000	0.000
71	J	91	VAL	0	0.002	-0.007	26.117	0.001	0.001	0.000	0.000	0.000	0.000
72	J	92	LEU	0	-0.042	0.004	18.586	-0.003	-0.003	0.000	0.000	0.000	0.000
73	J	93	SER	0	0.013	-0.015	22.217	0.005	0.005	0.000	0.000	0.000	0.000
74	J	94	GLY	0	0.045	0.013	19.344	-0.008	-0.008	0.000	0.000	0.000	0.000
75	J	95	ALA	0	-0.020	0.005	18.533	0.008	0.008	0.000	0.000	0.000	0.000
76	J	96	VAL	0	-0.020	-0.002	15.852	-0.010	-0.010	0.000	0.000	0.000	0.000
77	J	97	GLU	-1	-0.806	-0.897	14.252	-0.051	-0.051	0.000	0.000	0.000	0.000
78	J	98	GLU	-1	-0.908	-0.972	10.215	-0.152	-0.152	0.000	0.000	0.000	0.000
79	J	99	TRP	0	0.033	0.003	13.474	0.000	0.000	0.000	0.000	0.000	0.000
80	J	100	ARG	1	0.927	0.981	13.055	0.056	0.056	0.000	0.000	0.000	0.000
81	J	101	TYR	0	0.051	0.033	12.581	0.003	0.003	0.000	0.000	0.000	0.000
82	J	102	LYS	1	0.849	0.915	7.925	0.318	0.318	0.000	0.000	0.000	0.000
83	J	103	THR	0	-0.016	-0.008	12.939	0.019	0.019	0.000	0.000	0.000	0.000
84	J	104	GLY	0	0.041	0.021	15.500	-0.006	-0.006	0.000	0.000	0.000	0.000
85	J	105	VAL	0	0.005	-0.007	17.026	0.000	0.000	0.000	0.000	0.000	0.000
86	J	106	ASP	-1	-0.934	-0.961	14.867	0.025	0.025	0.000	0.000	0.000	0.000
87	J	107	GLY	0	-0.005	0.014	12.978	-0.009	-0.009	0.000	0.000	0.000	0.000
88	J	108	GLU	-1	-0.830	-0.915	7.202	-0.308	-0.308	0.000	0.000	0.000	0.000
89	J	109	PRO	0	-0.069	-0.012	9.187	-0.040	-0.040	0.000	0.000	0.000	0.000
90	J	110	VAL	0	-0.010	0.002	6.867	-0.006	-0.006	0.000	0.000	0.000	0.000
91	J	111	VAL	0	-0.010	-0.019	8.465	0.067	0.067	0.000	0.000	0.000	0.000
92	J	112	GLY	0	-0.003	-0.010	9.199	-0.083	-0.083	0.000	0.000	0.000	0.000
93	J	113	VAL	0	-0.021	-0.002	11.387	0.025	0.025	0.000	0.000	0.000	0.000
94	J	114	THR	0	-0.031	-0.031	13.060	-0.020	-0.020	0.000	0.000	0.000	0.000
95	J	115	PHE	0	0.009	-0.015	13.836	0.003	0.003	0.000	0.000	0.000	0.000
96	J	116	GLU	-1	-0.927	-0.978	17.712	-0.037	-0.037	0.000	0.000	0.000	0.000
97	J	117	LEU	0	-0.010	-0.010	20.802	0.001	0.001	0.000	0.000	0.000	0.000
98	J	118	ILE	0	-0.019	-0.021	22.740	0.002	0.002	0.000	0.000	0.000	0.000
99	J	119	ASP	-1	-0.807	-0.886	26.472	-0.035	-0.035	0.000	0.000	0.000	0.000
100	J	120	VAL	0	-0.012	-0.014	29.165	0.003	0.003	0.000	0.000	0.000	0.000
101	J	121	SER	0	-0.115	-0.073	31.874	0.003	0.003	0.000	0.000	0.000	0.000
102	J	122	ASN	0	0.003	-0.018	32.131	0.001	0.001	0.000	0.000	0.000	0.000
103	J	123	GLY	0	-0.056	-0.019	31.555	0.002	0.002	0.000	0.000	0.000	0.000
104	J	124	ALA	0	0.018	0.020	29.733	0.000	0.000	0.000	0.000	0.000	0.000
105	J	125	VAL	0	0.019	0.015	23.304	-0.003	-0.003	0.000	0.000	0.000	0.000
106	J	126	VAL	0	-0.035	-0.018	24.593	0.001	0.001	0.000	0.000	0.000	0.000
107	J	127	TRP	0	0.002	-0.024	15.159	-0.003	-0.003	0.000	0.000	0.000	0.000
108	J	128	SER	0	0.000	0.021	18.830	0.007	0.007	0.000	0.000	0.000	0.000
109	J	129	ALA	0	-0.010	-0.006	13.429	-0.012	-0.012	0.000	0.000	0.000	0.000
110	J	130	THR	0	0.039	0.027	11.483	0.021	0.021	0.000	0.000	0.000	0.000
111	J	131	GLY	0	-0.033	-0.028	8.863	-0.050	-0.050	0.000	0.000	0.000	0.000
112	J	132	THR	0	0.021	0.015	7.185	0.051	0.051	0.000	0.000	0.000	0.000
113	J	133	ARG	1	0.890	0.942	3.636	-1.607	-0.570	0.225	-0.274	-0.988	0.002
114	J	134	THR	0	0.013	0.021	2.995	-0.929	0.099	0.078	-0.384	-0.722	0.000
115	J	135	GLY	0	-0.033	-0.015	3.529	0.223	1.189	0.023	-0.331	-0.658	-0.002
116	J	136	TRP	0	-0.010	-0.018	5.640	-0.701	-0.535	-0.001	-0.013	-0.152	0.000
117	J	137	SER	0	0.104	0.051	8.053	-0.031	-0.031	0.000	0.000	0.000	0.000
118	J	138	ARG	1	0.971	0.993	11.368	-0.184	-0.184	0.000	0.000	0.000	0.000
119	J	139	SER	0	-0.083	-0.039	9.358	0.056	0.056	0.000	0.000	0.000	0.000
120	J	140	GLY	0	0.108	0.047	11.328	-0.036	-0.036	0.000	0.000	0.000	0.000
121	J	141	LEU	0	0.046	0.007	11.443	0.042	0.042	0.000	0.000	0.000	0.000
122	J	142	SER	0	0.027	0.019	12.257	0.010	0.010	0.000	0.000	0.000	0.000
123	J	143	SER	0	0.017	0.016	10.565	-0.015	-0.015	0.000	0.000	0.000	0.000
124	J	144	VAL	0	0.000	0.007	6.918	0.020	0.020	0.000	0.000	0.000	0.000
125	J	145	ALA	0	0.035	0.025	8.380	-0.029	-0.029	0.000	0.000	0.000	0.000
126	J	146	THR	0	0.003	-0.018	11.030	-0.041	-0.041	0.000	0.000	0.000	0.000
127	J	147	SER	0	-0.049	-0.034	6.745	-0.051	-0.051	0.000	0.000	0.000	0.000
128	J	148	LEU	0	-0.078	-0.027	6.032	-0.111	-0.111	0.000	0.000	0.000	0.000
129	J	149	ILE	0	0.051	0.025	7.760	-0.072	-0.072	0.000	0.000	0.000	0.000
130	J	150	ALA	0	0.026	0.017	10.606	-0.014	-0.014	0.000	0.000	0.000	0.000
131	J	151	LYS	1	0.945	0.969	5.428	0.640	0.640	0.000	0.000	0.000	0.000
132	J	152	VAL	0	-0.006	0.005	8.989	-0.007	-0.007	0.000	0.000	0.000	0.000
133	J	153	LEU	0	0.035	0.012	10.909	0.015	0.015	0.000	0.000	0.000	0.000
134	J	154	SER	0	-0.012	-0.002	11.602	0.013	0.013	0.000	0.000	0.000	0.000
135	J	155	PRO	0	-0.045	-0.022	13.440	0.015	0.015	0.000	0.000	0.000	0.000
136	J	156	LEU	0	-0.025	-0.005	16.602	0.018	0.018	0.000	0.000	0.000	0.000
137	J	157	GLN	0	-0.025	-0.005	15.394	-0.007	-0.007	0.000	0.000	0.000	0.000
138	J	158	ALA	0	-0.048	-0.012	19.500	0.003	0.003	0.000	0.000	0.000	0.000
139	J	159	ARG	1	0.848	0.929	19.837	0.095	0.095	0.000	0.000	0.000	0.000

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