FMO DATABASE

FMODB ID: LJKV9

Calculation Name: 3T97-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T97

Chain ID: B

ChEMBL ID:

UniProt ID: P70582

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	58
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-254386.299193
FMO2-HF: Nuclear repulsion	229787.240741
FMO2-HF: Total energy	-24599.058452
FMO2-MP2: Total energy	-24669.552082

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:345:HIS)

Summations of interaction energy for fragment #1(B:345:HIS)

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.
-21.983	-22.449	13.374	-6.537	-6.372	0.023

Interaction energy analysis for fragmet #1(B:345:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.019

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	347	THR	0	0.057	0.016	1.872	-16.104	-16.944	13.370	-6.437	-6.094	0.023
4	B	348	LYS	1	1.012	1.009	4.404	-2.769	-2.395	0.004	-0.100	-0.278	0.000
5	B	349	GLN	0	0.022	0.015	6.589	-1.012	-1.012	0.000	0.000	0.000	0.000
6	B	350	HIS	0	-0.010	-0.012	5.980	0.087	0.087	0.000	0.000	0.000	0.000
7	B	351	GLN	0	0.010	0.009	8.152	-0.623	-0.623	0.000	0.000	0.000	0.000
8	B	352	THR	0	0.011	0.003	10.046	-0.298	-0.298	0.000	0.000	0.000	0.000
9	B	353	ARG	1	0.922	0.968	12.214	-1.105	-1.105	0.000	0.000	0.000	0.000
10	B	354	LEU	0	-0.001	-0.005	11.132	-0.119	-0.119	0.000	0.000	0.000	0.000
11	B	355	ASP	-1	-0.867	-0.934	13.606	0.314	0.314	0.000	0.000	0.000	0.000
12	B	356	ILE	0	-0.046	-0.027	16.047	-0.060	-0.060	0.000	0.000	0.000	0.000
13	B	357	ILE	0	0.009	0.003	16.479	-0.037	-0.037	0.000	0.000	0.000	0.000
14	B	358	SER	0	0.011	0.003	18.468	-0.055	-0.055	0.000	0.000	0.000	0.000
15	B	359	GLU	-1	-0.939	-0.944	20.213	0.172	0.172	0.000	0.000	0.000	0.000
16	B	360	ASP	-1	-0.910	-0.964	21.848	0.468	0.468	0.000	0.000	0.000	0.000
17	B	361	ILE	0	-0.051	-0.038	21.406	-0.036	-0.036	0.000	0.000	0.000	0.000
18	B	362	SER	0	-0.005	-0.005	23.829	-0.041	-0.041	0.000	0.000	0.000	0.000
19	B	363	GLU	-1	-0.756	-0.860	26.317	0.163	0.163	0.000	0.000	0.000	0.000
20	B	364	LEU	0	-0.018	-0.004	26.428	-0.023	-0.023	0.000	0.000	0.000	0.000
21	B	365	GLN	0	0.022	0.019	26.260	-0.040	-0.040	0.000	0.000	0.000	0.000
22	B	366	LYS	1	0.844	0.920	30.667	-0.188	-0.188	0.000	0.000	0.000	0.000
23	B	367	ASN	0	-0.050	-0.051	31.710	-0.025	-0.025	0.000	0.000	0.000	0.000
24	B	368	GLN	0	-0.008	0.002	31.989	-0.014	-0.014	0.000	0.000	0.000	0.000
25	B	369	THR	0	-0.018	-0.009	34.315	-0.015	-0.015	0.000	0.000	0.000	0.000
26	B	370	THR	0	-0.016	-0.007	36.812	-0.013	-0.013	0.000	0.000	0.000	0.000
27	B	371	THR	0	-0.009	-0.018	37.593	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	372	MET	0	-0.004	0.004	38.187	-0.010	-0.010	0.000	0.000	0.000	0.000
29	B	373	ALA	0	0.024	0.015	41.098	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	374	LYS	1	0.949	0.978	42.789	-0.137	-0.137	0.000	0.000	0.000	0.000
31	B	375	ILE	0	0.024	0.003	42.902	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	376	ALA	0	-0.025	-0.015	45.370	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	377	GLN	0	0.020	0.014	47.238	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	378	TYR	0	0.014	-0.006	46.031	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	379	LYS	1	0.960	0.989	46.689	-0.122	-0.122	0.000	0.000	0.000	0.000
36	B	380	ARG	1	0.945	0.970	48.979	-0.088	-0.088	0.000	0.000	0.000	0.000
37	B	381	LYS	1	0.859	0.921	53.216	-0.077	-0.077	0.000	0.000	0.000	0.000
38	B	382	LEU	0	0.052	0.019	53.119	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	383	MET	0	0.009	0.018	55.220	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	384	ASP	-1	-0.787	-0.871	57.554	0.067	0.067	0.000	0.000	0.000	0.000
41	B	385	LEU	0	0.001	-0.001	57.055	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	386	SER	0	0.002	0.003	58.350	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	387	HIS	0	0.007	0.009	61.021	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	388	ARG	1	0.881	0.928	61.916	-0.068	-0.068	0.000	0.000	0.000	0.000
45	B	389	THR	0	0.002	-0.014	63.080	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	390	LEU	0	0.044	0.030	64.543	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	391	GLN	0	0.011	0.007	66.991	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	392	VAL	0	0.002	0.005	68.965	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	393	LEU	0	0.014	0.010	67.149	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	394	ILE	0	0.014	0.006	70.304	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	395	LYS	1	0.887	0.931	72.064	-0.054	-0.054	0.000	0.000	0.000	0.000
52	B	396	GLN	0	0.038	0.025	74.212	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	397	GLU	-1	-0.834	-0.914	74.107	0.057	0.057	0.000	0.000	0.000	0.000
54	B	398	ILE	0	-0.075	-0.020	76.768	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	399	GLN	0	-0.003	0.002	78.773	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	400	ARG	1	0.864	0.912	76.101	-0.058	-0.058	0.000	0.000	0.000	0.000
57	B	401	LYS	1	0.863	0.943	77.989	-0.051	-0.051	0.000	0.000	0.000	0.000
58	B	402	SER	0	-0.031	-0.008	83.501	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:345:HIS)