FMO DATABASE

FMODB ID: 9GJL2

Calculation Name: 3T30-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T30

Chain ID: B

ChEMBL ID:

UniProt ID: Q86SE8

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptAll
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	92
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-650101.941458
FMO2-HF: Nuclear repulsion	613177.38498
FMO2-HF: Total energy	-36924.556478
FMO2-MP2: Total energy	-37029.445478

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:15:THR)

Summations of interaction energy for fragment #1(B:15:THR)

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.
-7.653	-6.561	10.964	-4.696	-7.359	-0.018

Interaction energy analysis for fragmet #1(B:15:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.007

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

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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	17	VAL	0	0.004	0.001	3.845	-1.269	0.468	-0.018	-0.765	-0.954	0.004
4	B	18	LEU	0	-0.013	-0.003	6.065	0.330	0.330	0.000	0.000	0.000	0.000
5	B	19	TRP	0	0.004	-0.001	9.892	-0.080	-0.080	0.000	0.000	0.000	0.000
6	B	20	GLY	0	0.043	-0.001	12.174	0.136	0.136	0.000	0.000	0.000	0.000
7	B	21	CYS	0	-0.117	-0.025	15.963	-0.027	-0.027	0.000	0.000	0.000	0.000
8	B	22	GLU	-1	-0.841	-0.937	19.094	-0.210	-0.210	0.000	0.000	0.000	0.000
9	B	23	LEU	0	-0.050	-0.009	22.921	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	24	SER	0	0.052	0.007	25.788	0.017	0.017	0.000	0.000	0.000	0.000
11	B	25	GLN	0	-0.009	-0.047	29.452	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	26	GLU	-1	-0.902	-0.921	30.994	-0.192	-0.192	0.000	0.000	0.000	0.000
13	B	27	ARG	1	0.864	0.916	26.352	0.231	0.231	0.000	0.000	0.000	0.000
14	B	28	ARG	1	0.889	0.949	27.237	0.136	0.136	0.000	0.000	0.000	0.000
15	B	29	THR	0	-0.016	-0.011	25.111	0.000	0.000	0.000	0.000	0.000	0.000
16	B	30	TRP	0	0.078	0.035	14.858	-0.022	-0.022	0.000	0.000	0.000	0.000
17	B	31	THR	0	-0.042	-0.039	18.574	0.024	0.024	0.000	0.000	0.000	0.000
18	B	32	PHE	0	0.007	0.027	9.493	0.033	0.033	0.000	0.000	0.000	0.000
19	B	33	ARG	1	1.002	0.994	13.246	0.471	0.471	0.000	0.000	0.000	0.000
20	B	41	SER	0	0.009	-0.028	6.277	-0.683	-0.683	0.000	0.000	0.000	0.000
21	B	42	CYS	0	-0.069	-0.014	6.636	0.638	0.638	0.000	0.000	0.000	0.000
22	B	43	ARG	1	0.838	0.902	7.979	0.758	0.758	0.000	0.000	0.000	0.000
23	B	44	LEU	0	0.019	0.014	8.801	-0.462	-0.462	0.000	0.000	0.000	0.000
24	B	45	LEU	0	-0.052	-0.016	8.854	0.264	0.264	0.000	0.000	0.000	0.000
25	B	46	LEU	0	0.019	0.012	12.262	-0.082	-0.082	0.000	0.000	0.000	0.000
26	B	47	HIS	0	0.007	-0.019	11.482	0.067	0.067	0.000	0.000	0.000	0.000
27	B	48	THR	0	-0.019	-0.023	16.694	0.058	0.058	0.000	0.000	0.000	0.000
28	B	49	ILE	0	-0.012	0.000	19.878	-0.048	-0.048	0.000	0.000	0.000	0.000
29	B	50	CYS	0	0.011	0.005	22.597	0.035	0.035	0.000	0.000	0.000	0.000
30	B	51	LEU	0	0.031	0.020	25.389	-0.018	-0.018	0.000	0.000	0.000	0.000
31	B	52	GLY	0	0.039	0.025	28.023	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	53	GLU	-1	-0.842	-0.906	28.903	-0.130	-0.130	0.000	0.000	0.000	0.000
33	B	54	LYS	1	0.751	0.835	32.027	0.125	0.125	0.000	0.000	0.000	0.000
34	B	55	ALA	0	-0.047	0.007	31.610	0.000	0.000	0.000	0.000	0.000	0.000
35	B	56	LYN	0	0.022	0.028	33.580	0.006	0.006	0.000	0.000	0.000	0.000
36	B	57	GLU	-1	-0.921	-0.965	36.126	-0.081	-0.081	0.000	0.000	0.000	0.000
37	B	58	GLU	-1	-0.804	-0.904	36.803	-0.102	-0.102	0.000	0.000	0.000	0.000
38	B	59	MET	0	-0.050	-0.022	34.051	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	60	HIS	0	0.008	0.009	30.935	-0.014	-0.014	0.000	0.000	0.000	0.000
40	B	61	ARG	1	0.824	0.887	30.570	0.125	0.125	0.000	0.000	0.000	0.000
41	B	62	VAL	0	0.002	-0.001	24.247	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	63	GLU	-1	-0.818	-0.913	26.291	-0.133	-0.133	0.000	0.000	0.000	0.000
43	B	64	ILE	0	0.003	0.002	20.429	-0.023	-0.023	0.000	0.000	0.000	0.000
44	B	65	LEU	0	-0.013	-0.010	23.896	0.026	0.026	0.000	0.000	0.000	0.000
45	B	66	PRO	0	0.000	0.001	23.418	-0.025	-0.025	0.000	0.000	0.000	0.000
46	B	67	PRO	0	-0.029	-0.023	20.347	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	76	GLN	0	0.008	-0.003	30.039	0.006	0.006	0.000	0.000	0.000	0.000
48	B	77	PRO	0	-0.017	-0.018	27.789	-0.007	-0.007	0.000	0.000	0.000	0.000
49	B	78	VAL	0	0.000	0.016	25.443	0.016	0.016	0.000	0.000	0.000	0.000
50	B	79	THR	0	-0.016	-0.010	26.190	-0.017	-0.017	0.000	0.000	0.000	0.000
51	B	80	ILE	0	-0.028	-0.011	21.926	0.005	0.005	0.000	0.000	0.000	0.000
52	B	81	ALA	0	0.024	0.016	25.292	0.008	0.008	0.000	0.000	0.000	0.000
53	B	82	SER	0	-0.043	-0.039	27.211	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	83	LEU	0	-0.023	0.013	26.761	0.005	0.005	0.000	0.000	0.000	0.000
55	B	84	GLN	0	-0.015	-0.029	31.378	0.001	0.001	0.000	0.000	0.000	0.000
56	B	85	ALA	0	0.073	0.040	33.978	0.005	0.005	0.000	0.000	0.000	0.000
57	B	86	SER	0	-0.029	-0.007	34.987	0.002	0.002	0.000	0.000	0.000	0.000
58	B	87	VAL	0	-0.037	-0.013	35.995	0.006	0.006	0.000	0.000	0.000	0.000
59	B	88	LEU	0	-0.021	-0.012	29.979	0.006	0.006	0.000	0.000	0.000	0.000
60	B	89	PRO	0	0.044	0.032	29.850	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	90	MET	0	0.010	-0.015	22.902	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	91	VAL	0	0.004	0.008	24.222	0.017	0.017	0.000	0.000	0.000	0.000
63	B	92	SER	0	0.002	-0.011	20.993	-0.026	-0.026	0.000	0.000	0.000	0.000
64	B	93	MET	0	-0.021	-0.011	19.257	0.005	0.005	0.000	0.000	0.000	0.000
65	B	94	VAL	0	0.020	0.016	15.349	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	95	GLY	0	0.021	0.021	15.504	0.052	0.052	0.000	0.000	0.000	0.000
67	B	96	VAL	0	-0.022	-0.005	15.813	0.008	0.008	0.000	0.000	0.000	0.000
68	B	97	GLN	0	0.012	0.011	10.796	-0.047	-0.047	0.000	0.000	0.000	0.000
69	B	98	LEU	0	0.019	0.009	14.159	0.053	0.053	0.000	0.000	0.000	0.000
70	B	99	SER	0	0.027	0.003	13.213	-0.095	-0.095	0.000	0.000	0.000	0.000
71	B	100	PRO	0	-0.008	0.027	11.420	0.071	0.071	0.000	0.000	0.000	0.000
72	B	101	PRO	0	-0.014	-0.010	14.628	0.039	0.039	0.000	0.000	0.000	0.000
73	B	102	VAL	0	0.023	0.019	15.707	0.057	0.057	0.000	0.000	0.000	0.000
74	B	103	THR	0	0.011	0.018	18.323	-0.053	-0.053	0.000	0.000	0.000	0.000
75	B	104	PHE	0	0.005	0.011	17.360	0.030	0.030	0.000	0.000	0.000	0.000
76	B	105	GLN	0	0.051	0.000	22.765	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	106	LEU	0	-0.005	0.019	26.443	0.010	0.010	0.000	0.000	0.000	0.000
78	B	107	ARG	1	0.858	0.942	28.609	0.132	0.132	0.000	0.000	0.000	0.000
79	B	108	ALA	0	0.000	-0.002	31.398	0.011	0.011	0.000	0.000	0.000	0.000
80	B	109	GLY	0	0.074	0.045	32.230	-0.007	-0.007	0.000	0.000	0.000	0.000
81	B	110	SER	0	0.031	0.017	33.623	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	111	GLY	0	-0.001	0.000	29.994	-0.012	-0.012	0.000	0.000	0.000	0.000
83	B	112	PRO	0	0.043	0.019	27.293	0.013	0.013	0.000	0.000	0.000	0.000
84	B	113	VAL	0	-0.033	-0.011	25.255	0.016	0.016	0.000	0.000	0.000	0.000
85	B	114	PHE	0	0.021	0.025	21.705	-0.022	-0.022	0.000	0.000	0.000	0.000
86	B	115	LEU	0	-0.029	-0.016	19.272	0.024	0.024	0.000	0.000	0.000	0.000
87	B	116	SER	0	0.003	-0.001	16.406	-0.031	-0.031	0.000	0.000	0.000	0.000
88	B	117	GLY	0	0.065	0.005	13.673	0.076	0.076	0.000	0.000	0.000	0.000
89	B	118	GLN	0	0.001	0.017	7.572	0.156	0.156	0.000	0.000	0.000	0.000
90	B	119	GLU	-1	-0.835	-0.891	6.773	-1.942	-1.942	0.000	0.000	0.000	0.000
91	B	120	ARG	1	0.870	0.924	4.378	-1.248	-1.088	-0.001	-0.060	-0.098	0.000
92	B	121	TYR	0	0.044	0.030	1.960	-4.787	-5.592	10.983	-3.871	-6.307	-0.022

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Interactive mode: IFIE and PIEDA for fragment #1(B:15:THR)