FMO DATABASE

FMODB ID: 3QYKL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-651127.966983
FMO2-HF: Nuclear repulsion	614204.651487
FMO2-HF: Total energy	-36923.315496
FMO2-MP2: Total energy	-37028.388539

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.
-7.202	-3.462	6.336	-3.48	-6.597	-0.004

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 : -0.005 / q_NPA : -0.040

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	0.039	0.034	3.805	-0.669	1.394	-0.029	-0.882	-1.152	0.003
4	B	18	LEU	0	-0.028	-0.014	5.994	0.179	0.179	0.000	0.000	0.000	0.000
5	B	19	TRP	0	0.034	0.008	9.698	0.008	0.008	0.000	0.000	0.000	0.000
6	B	20	GLY	0	0.037	0.000	11.592	0.051	0.051	0.000	0.000	0.000	0.000
7	B	21	CYS	0	-0.118	-0.034	15.359	0.005	0.005	0.000	0.000	0.000	0.000
8	B	22	GLU	-1	-0.825	-0.919	18.456	-0.100	-0.100	0.000	0.000	0.000	0.000
9	B	23	LEU	0	-0.070	-0.032	22.181	0.003	0.003	0.000	0.000	0.000	0.000
10	B	24	SER	0	0.064	0.010	24.775	0.006	0.006	0.000	0.000	0.000	0.000
11	B	25	GLN	0	0.000	-0.017	28.517	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	26	GLU	-1	-0.969	-0.970	30.573	-0.065	-0.065	0.000	0.000	0.000	0.000
13	B	27	ARG	1	0.931	0.957	25.868	0.085	0.085	0.000	0.000	0.000	0.000
14	B	28	ARG	1	0.885	0.951	26.262	0.058	0.058	0.000	0.000	0.000	0.000
15	B	29	THR	0	-0.027	-0.006	24.482	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	30	TRP	0	0.075	0.042	14.122	-0.012	-0.012	0.000	0.000	0.000	0.000
17	B	31	THR	0	-0.026	-0.011	18.042	0.005	0.005	0.000	0.000	0.000	0.000
18	B	32	PHE	0	0.001	0.025	9.119	0.021	0.021	0.000	0.000	0.000	0.000
19	B	33	ARG	1	1.003	0.991	13.046	0.160	0.160	0.000	0.000	0.000	0.000
20	B	41	SER	0	0.044	0.016	5.730	-0.218	-0.218	0.000	0.000	0.000	0.000
21	B	42	CYS	0	-0.036	-0.017	6.977	0.377	0.377	0.000	0.000	0.000	0.000
22	B	43	ARG	1	0.874	0.915	8.168	0.484	0.484	0.000	0.000	0.000	0.000
23	B	44	LEU	0	0.028	0.028	8.737	-0.291	-0.291	0.000	0.000	0.000	0.000
24	B	45	LEU	0	-0.066	-0.026	9.027	0.188	0.188	0.000	0.000	0.000	0.000
25	B	46	LEU	0	0.024	0.028	12.016	-0.048	-0.048	0.000	0.000	0.000	0.000
26	B	47	HIS	0	0.007	0.000	11.709	0.069	0.069	0.000	0.000	0.000	0.000
27	B	48	THR	0	-0.017	0.001	16.744	0.029	0.029	0.000	0.000	0.000	0.000
28	B	49	ILE	0	0.008	0.013	19.480	-0.022	-0.022	0.000	0.000	0.000	0.000
29	B	50	CYS	0	0.006	-0.053	22.226	0.014	0.014	0.000	0.000	0.000	0.000
30	B	51	LEU	0	0.028	0.034	24.729	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	52	GLY	0	0.030	0.017	27.786	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	53	GLU	-1	-0.935	-0.975	28.508	-0.064	-0.064	0.000	0.000	0.000	0.000
33	B	54	LYS	1	0.880	0.934	31.283	0.054	0.054	0.000	0.000	0.000	0.000
34	B	55	ALA	0	-0.041	0.006	30.838	0.002	0.002	0.000	0.000	0.000	0.000
35	B	56	LYN	0	-0.005	0.034	32.871	0.002	0.002	0.000	0.000	0.000	0.000
36	B	57	GLU	-1	-0.928	-0.986	35.179	-0.039	-0.039	0.000	0.000	0.000	0.000
37	B	58	GLU	-1	-0.719	-0.834	35.346	-0.050	-0.050	0.000	0.000	0.000	0.000
38	B	59	MET	0	-0.052	-0.023	32.854	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	60	HIS	0	-0.003	-0.001	29.855	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	61	ARG	1	0.901	0.934	29.621	0.061	0.061	0.000	0.000	0.000	0.000
41	B	62	VAL	0	0.006	0.012	23.217	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	63	GLU	-1	-0.871	-0.958	26.050	-0.071	-0.071	0.000	0.000	0.000	0.000
43	B	64	ILE	0	0.001	-0.004	20.135	-0.012	-0.012	0.000	0.000	0.000	0.000
44	B	65	LEU	0	-0.052	-0.027	23.439	0.012	0.012	0.000	0.000	0.000	0.000
45	B	66	PRO	0	0.002	0.003	23.323	-0.012	-0.012	0.000	0.000	0.000	0.000
46	B	67	PRO	0	0.005	0.005	21.059	0.000	0.000	0.000	0.000	0.000	0.000
47	B	76	GLN	0	-0.019	-0.031	30.027	0.000	0.000	0.000	0.000	0.000	0.000
48	B	77	PRO	0	0.014	0.015	27.571	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	78	VAL	0	0.011	0.027	25.174	0.007	0.007	0.000	0.000	0.000	0.000
50	B	79	THR	0	-0.014	-0.005	26.158	-0.006	-0.006	0.000	0.000	0.000	0.000
51	B	80	ILE	0	-0.013	-0.014	21.280	0.002	0.002	0.000	0.000	0.000	0.000
52	B	81	ALA	0	0.028	0.022	24.930	0.002	0.002	0.000	0.000	0.000	0.000
53	B	82	SER	0	-0.022	-0.027	26.842	0.001	0.001	0.000	0.000	0.000	0.000
54	B	83	LEU	0	-0.018	0.011	25.986	0.002	0.002	0.000	0.000	0.000	0.000
55	B	84	GLN	0	0.005	-0.025	30.732	0.001	0.001	0.000	0.000	0.000	0.000
56	B	85	ALA	0	0.086	0.050	33.326	0.002	0.002	0.000	0.000	0.000	0.000
57	B	86	SER	0	-0.050	-0.019	34.328	0.000	0.000	0.000	0.000	0.000	0.000
58	B	87	VAL	0	-0.029	-0.005	35.501	0.003	0.003	0.000	0.000	0.000	0.000
59	B	88	LEU	0	-0.031	-0.029	29.480	0.002	0.002	0.000	0.000	0.000	0.000
60	B	89	PRO	0	0.018	0.042	29.242	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	90	MET	0	0.001	0.001	22.713	-0.010	-0.010	0.000	0.000	0.000	0.000
62	B	91	VAL	0	0.007	0.009	23.802	0.009	0.009	0.000	0.000	0.000	0.000
63	B	92	SER	0	-0.008	-0.009	21.100	-0.018	-0.018	0.000	0.000	0.000	0.000
64	B	93	MET	0	-0.011	-0.017	19.371	0.009	0.009	0.000	0.000	0.000	0.000
65	B	94	VAL	0	0.036	0.015	15.619	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	95	GLY	0	-0.002	0.002	15.880	0.028	0.028	0.000	0.000	0.000	0.000
67	B	96	VAL	0	-0.013	0.006	16.384	0.005	0.005	0.000	0.000	0.000	0.000
68	B	97	GLN	0	-0.046	-0.035	11.370	-0.069	-0.069	0.000	0.000	0.000	0.000
69	B	98	LEU	0	-0.005	-0.007	13.917	0.037	0.037	0.000	0.000	0.000	0.000
70	B	99	SER	0	-0.019	-0.011	13.374	-0.073	-0.073	0.000	0.000	0.000	0.000
71	B	100	PRO	0	-0.015	0.040	11.419	0.037	0.037	0.000	0.000	0.000	0.000
72	B	101	PRO	0	-0.006	-0.018	14.599	0.020	0.020	0.000	0.000	0.000	0.000
73	B	102	VAL	0	0.008	0.008	15.227	0.013	0.013	0.000	0.000	0.000	0.000
74	B	103	THR	0	-0.015	-0.011	17.928	-0.013	-0.013	0.000	0.000	0.000	0.000
75	B	104	PHE	0	0.008	0.007	16.565	0.011	0.011	0.000	0.000	0.000	0.000
76	B	105	GLN	0	0.037	-0.003	21.985	0.004	0.004	0.000	0.000	0.000	0.000
77	B	106	LEU	0	-0.014	0.009	25.603	0.001	0.001	0.000	0.000	0.000	0.000
78	B	107	ARG	1	0.898	0.961	27.821	0.064	0.064	0.000	0.000	0.000	0.000
79	B	108	ALA	0	-0.069	-0.050	30.611	0.006	0.006	0.000	0.000	0.000	0.000
80	B	109	GLY	0	0.082	0.038	31.585	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	110	SER	0	-0.040	-0.017	32.339	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	111	GLY	0	0.000	0.006	29.307	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	112	PRO	0	0.024	-0.003	27.010	0.006	0.006	0.000	0.000	0.000	0.000
84	B	113	VAL	0	-0.041	-0.023	24.105	0.005	0.005	0.000	0.000	0.000	0.000
85	B	114	PHE	0	0.021	0.020	21.134	-0.010	-0.010	0.000	0.000	0.000	0.000
86	B	115	LEU	0	-0.026	-0.023	18.241	0.009	0.009	0.000	0.000	0.000	0.000
87	B	116	SER	0	0.011	0.001	15.764	-0.024	-0.024	0.000	0.000	0.000	0.000
88	B	117	GLY	0	0.070	-0.001	13.069	0.044	0.044	0.000	0.000	0.000	0.000
89	B	118	GLN	0	-0.022	-0.013	7.906	0.084	0.084	0.000	0.000	0.000	0.000
90	B	119	GLU	-1	-0.875	-0.924	5.775	-0.820	-0.820	0.000	0.000	0.000	0.000
91	B	120	ARG	1	0.972	0.986	4.226	-1.573	-1.482	-0.001	-0.054	-0.037	0.000
92	B	121	TYR	0	0.007	-0.001	2.489	-5.147	-3.561	6.366	-2.544	-5.408	-0.007

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