FMO DATABASE

FMODB ID: 3Q1ML

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

Total energy (hartree)

FMO2-HF: Electronic energy	-254358.944966
FMO2-HF: Nuclear repulsion	229760.178613
FMO2-HF: Total energy	-24598.766353
FMO2-MP2: Total energy	-24669.305389

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.
-23.285	-23.628	15.077	-7.303	-7.431	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 : 0.013 / q_NPA : 0.009

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	0.005	1.894	-16.685	-17.480	15.065	-7.168	-7.102	0.022
4	B	348	LYS	1	0.992	1.002	4.192	-3.274	-2.822	0.012	-0.135	-0.329	0.001
5	B	349	GLN	0	0.012	0.001	6.635	-1.054	-1.054	0.000	0.000	0.000	0.000
6	B	350	HIS	0	-0.001	-0.006	6.252	-0.120	-0.120	0.000	0.000	0.000	0.000
7	B	351	GLN	0	0.037	0.013	8.299	-0.557	-0.557	0.000	0.000	0.000	0.000
8	B	352	THR	0	0.015	0.022	10.239	-0.294	-0.294	0.000	0.000	0.000	0.000
9	B	353	ARG	1	0.931	0.972	12.245	-1.164	-1.164	0.000	0.000	0.000	0.000
10	B	354	LEU	0	0.014	-0.004	11.101	-0.119	-0.119	0.000	0.000	0.000	0.000
11	B	355	ASP	-1	-0.878	-0.919	14.573	0.340	0.340	0.000	0.000	0.000	0.000
12	B	356	ILE	0	-0.022	-0.022	16.284	-0.052	-0.052	0.000	0.000	0.000	0.000
13	B	357	ILE	0	-0.001	-0.005	16.188	-0.031	-0.031	0.000	0.000	0.000	0.000
14	B	358	SER	0	0.001	-0.002	18.414	-0.060	-0.060	0.000	0.000	0.000	0.000
15	B	359	GLU	-1	-0.962	-0.967	20.117	0.201	0.201	0.000	0.000	0.000	0.000
16	B	360	ASP	-1	-0.908	-0.959	22.130	0.449	0.449	0.000	0.000	0.000	0.000
17	B	361	ILE	0	-0.067	-0.044	21.311	-0.034	-0.034	0.000	0.000	0.000	0.000
18	B	362	SER	0	-0.001	0.010	23.832	-0.041	-0.041	0.000	0.000	0.000	0.000
19	B	363	GLU	-1	-0.750	-0.860	26.343	0.178	0.178	0.000	0.000	0.000	0.000
20	B	364	LEU	0	-0.022	-0.006	26.522	-0.025	-0.025	0.000	0.000	0.000	0.000
21	B	365	GLN	0	0.024	0.018	26.436	-0.038	-0.038	0.000	0.000	0.000	0.000
22	B	366	LYS	1	0.834	0.905	30.689	-0.201	-0.201	0.000	0.000	0.000	0.000
23	B	367	ASN	0	-0.046	-0.047	31.657	-0.027	-0.027	0.000	0.000	0.000	0.000
24	B	368	GLN	0	-0.015	-0.010	32.236	-0.016	-0.016	0.000	0.000	0.000	0.000
25	B	369	THR	0	-0.008	-0.001	34.536	-0.015	-0.015	0.000	0.000	0.000	0.000
26	B	370	THR	0	-0.011	0.005	36.827	-0.013	-0.013	0.000	0.000	0.000	0.000
27	B	371	THR	0	-0.017	-0.020	37.816	-0.011	-0.011	0.000	0.000	0.000	0.000
28	B	372	MET	0	0.006	0.008	38.146	-0.008	-0.008	0.000	0.000	0.000	0.000
29	B	373	ALA	0	0.003	0.003	41.113	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	374	LYS	1	0.953	0.976	42.918	-0.142	-0.142	0.000	0.000	0.000	0.000
31	B	375	ILE	0	0.014	0.007	43.039	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	376	ALA	0	-0.003	-0.002	45.460	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	377	GLN	0	0.010	0.004	47.405	-0.009	-0.009	0.000	0.000	0.000	0.000
34	B	378	TYR	0	0.029	-0.008	46.357	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	379	LYS	1	0.968	0.993	47.034	-0.125	-0.125	0.000	0.000	0.000	0.000
36	B	380	ARG	1	0.943	0.982	49.286	-0.093	-0.093	0.000	0.000	0.000	0.000
37	B	381	LYS	1	0.858	0.922	53.356	-0.082	-0.082	0.000	0.000	0.000	0.000
38	B	382	LEU	0	0.049	0.016	53.225	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	383	MET	0	0.025	0.023	55.406	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	384	ASP	-1	-0.798	-0.880	57.679	0.070	0.070	0.000	0.000	0.000	0.000
41	B	385	LEU	0	-0.017	-0.015	57.169	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	386	SER	0	0.003	-0.001	58.496	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	387	HIS	0	0.028	0.020	61.188	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	388	ARG	1	0.877	0.936	62.048	-0.072	-0.072	0.000	0.000	0.000	0.000
45	B	389	THR	0	0.011	-0.013	63.249	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	390	LEU	0	0.051	0.038	64.900	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	391	GLN	0	0.001	-0.002	67.213	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	392	VAL	0	-0.008	0.005	69.160	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	393	LEU	0	0.031	0.010	67.130	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	394	ILE	0	-0.003	0.007	70.499	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	395	LYS	1	0.896	0.928	72.291	-0.056	-0.056	0.000	0.000	0.000	0.000
52	B	396	GLN	0	0.028	0.012	73.915	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	397	GLU	-1	-0.834	-0.903	73.958	0.060	0.060	0.000	0.000	0.000	0.000
54	B	398	ILE	0	-0.121	-0.059	76.721	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	399	GLN	0	-0.022	-0.010	78.568	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	400	ARG	1	0.823	0.906	75.755	-0.060	-0.060	0.000	0.000	0.000	0.000
57	B	401	LYS	1	0.932	0.967	78.618	-0.053	-0.053	0.000	0.000	0.000	0.000
58	B	402	SER	0	0.014	0.033	83.482	-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)