FMO DATABASE

FMODB ID: J35V9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-254711.539411
FMO2-HF: Nuclear repulsion	230113.37799
FMO2-HF: Total energy	-24598.161421
FMO2-MP2: Total energy	-24668.784908

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.
-21.099	-24.346	19.611	-8.338	-8.026	0.019

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 : 0.020 / q_NPA : 0.012

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	0.055	0.003	1.894	-15.027	-18.742	19.601	-8.162	-7.724	0.018
4	B	348	LYS	1	0.987	1.001	4.287	-2.925	-2.457	0.010	-0.176	-0.302	0.001
5	B	349	GLN	0	0.012	-0.002	6.771	-0.885	-0.885	0.000	0.000	0.000	0.000
6	B	350	HIS	0	0.000	-0.006	6.896	-0.227	-0.227	0.000	0.000	0.000	0.000
7	B	351	GLN	0	0.042	0.005	8.799	-0.483	-0.483	0.000	0.000	0.000	0.000
8	B	352	THR	0	0.017	0.036	10.476	-0.259	-0.259	0.000	0.000	0.000	0.000
9	B	353	ARG	1	0.919	0.967	12.378	-1.147	-1.147	0.000	0.000	0.000	0.000
10	B	354	LEU	0	0.013	-0.007	10.988	-0.111	-0.111	0.000	0.000	0.000	0.000
11	B	355	ASP	-1	-0.873	-0.916	14.701	0.272	0.272	0.000	0.000	0.000	0.000
12	B	356	ILE	0	-0.006	-0.016	16.127	-0.037	-0.037	0.000	0.000	0.000	0.000
13	B	357	ILE	0	-0.012	-0.010	16.423	-0.028	-0.028	0.000	0.000	0.000	0.000
14	B	358	SER	0	-0.003	-0.005	18.592	-0.060	-0.060	0.000	0.000	0.000	0.000
15	B	359	GLU	-1	-0.982	-0.976	20.252	0.188	0.188	0.000	0.000	0.000	0.000
16	B	360	ASP	-1	-0.858	-0.939	22.319	0.411	0.411	0.000	0.000	0.000	0.000
17	B	361	ILE	0	-0.097	-0.053	21.565	-0.030	-0.030	0.000	0.000	0.000	0.000
18	B	362	SER	0	0.000	0.004	24.073	-0.040	-0.040	0.000	0.000	0.000	0.000
19	B	363	GLU	-1	-0.887	-0.945	26.496	0.172	0.172	0.000	0.000	0.000	0.000
20	B	364	LEU	0	-0.048	-0.031	26.804	-0.022	-0.022	0.000	0.000	0.000	0.000
21	B	365	GLN	0	0.015	0.012	27.013	-0.029	-0.029	0.000	0.000	0.000	0.000
22	B	366	LYS	1	0.961	0.991	30.836	-0.157	-0.157	0.000	0.000	0.000	0.000
23	B	367	ASN	0	0.021	-0.012	31.619	-0.031	-0.031	0.000	0.000	0.000	0.000
24	B	368	GLN	0	-0.035	-0.027	32.650	-0.017	-0.017	0.000	0.000	0.000	0.000
25	B	369	THR	0	0.003	0.009	34.696	-0.014	-0.014	0.000	0.000	0.000	0.000
26	B	370	THR	0	-0.044	0.004	36.794	-0.012	-0.012	0.000	0.000	0.000	0.000
27	B	371	THR	0	0.009	-0.011	38.330	-0.010	-0.010	0.000	0.000	0.000	0.000
28	B	372	MET	0	0.013	0.011	37.828	-0.007	-0.007	0.000	0.000	0.000	0.000
29	B	373	ALA	0	0.002	0.002	41.181	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	374	LYS	1	0.957	0.972	43.023	-0.137	-0.137	0.000	0.000	0.000	0.000
31	B	375	ILE	0	-0.002	0.007	43.004	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	376	ALA	0	-0.006	-0.004	45.526	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	377	GLN	0	-0.039	-0.025	47.470	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	378	TYR	0	0.024	-0.005	46.497	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	379	LYS	1	0.976	0.996	47.397	-0.117	-0.117	0.000	0.000	0.000	0.000
36	B	380	ARG	1	0.988	1.004	49.529	-0.086	-0.086	0.000	0.000	0.000	0.000
37	B	381	LYS	1	0.934	0.980	53.436	-0.079	-0.079	0.000	0.000	0.000	0.000
38	B	382	LEU	0	0.048	0.014	53.463	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	383	MET	0	0.019	0.023	55.386	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	384	ASP	-1	-0.832	-0.917	57.708	0.065	0.065	0.000	0.000	0.000	0.000
41	B	385	LEU	0	-0.032	-0.022	57.196	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	386	SER	0	-0.004	-0.021	58.495	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	387	HIS	0	0.036	0.028	61.202	0.000	0.000	0.000	0.000	0.000	0.000
44	B	388	ARG	1	0.856	0.933	62.269	-0.068	-0.068	0.000	0.000	0.000	0.000
45	B	389	THR	0	-0.007	-0.010	63.016	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	390	LEU	0	0.076	0.052	65.330	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	391	GLN	0	-0.009	-0.015	67.212	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	392	VAL	0	-0.018	-0.001	69.111	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	393	LEU	0	0.036	0.009	67.086	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	394	ILE	0	-0.007	0.009	70.376	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	395	LYS	1	0.904	0.933	72.054	-0.054	-0.054	0.000	0.000	0.000	0.000
52	B	396	GLN	0	0.012	0.006	73.805	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	397	GLU	-1	-0.822	-0.904	73.867	0.058	0.058	0.000	0.000	0.000	0.000
54	B	398	ILE	0	-0.121	-0.058	76.710	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	399	GLN	0	-0.020	-0.013	78.825	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	400	ARG	1	0.838	0.921	75.812	-0.058	-0.058	0.000	0.000	0.000	0.000
57	B	401	LYS	1	0.931	0.966	79.094	-0.050	-0.050	0.000	0.000	0.000	0.000
58	B	402	SER	0	0.009	0.034	83.471	-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)