FMO DATABASE

FMODB ID: J3649

Calculation Name: 3T97-B-Xray318

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	60
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-257096.831519
FMO2-HF: Nuclear repulsion	232327.704296
FMO2-HF: Total energy	-24769.127223
FMO2-MP2: Total energy	-24840.288318

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:344:ACE )

Summations of interaction energy for fragment #1(B:344:ACE )

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.
1.965	2.911	-0.005	-0.429	-0.512	-0.001

Interaction energy analysis for fragmet #1(B:344:ACE )

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 : 0.008

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	346	MET	0	0.032	0.016	3.842	0.943	1.889	-0.005	-0.429	-0.512	-0.001
4	B	347	THR	0	0.039	-0.001	6.509	0.298	0.298	0.000	0.000	0.000	0.000
5	B	348	LYS	1	0.991	1.006	9.360	0.438	0.438	0.000	0.000	0.000	0.000
6	B	349	GLN	0	0.009	-0.002	8.653	0.098	0.098	0.000	0.000	0.000	0.000
7	B	350	HIS	0	0.023	0.003	8.901	0.097	0.097	0.000	0.000	0.000	0.000
8	B	351	GLN	0	0.034	0.000	12.394	0.019	0.019	0.000	0.000	0.000	0.000
9	B	352	THR	0	0.017	0.036	14.652	0.042	0.042	0.000	0.000	0.000	0.000
10	B	353	ARG	1	0.921	0.968	14.924	0.111	0.111	0.000	0.000	0.000	0.000
11	B	354	LEU	0	0.010	-0.009	15.816	0.022	0.022	0.000	0.000	0.000	0.000
12	B	355	ASP	-1	-0.872	-0.916	18.466	-0.151	-0.151	0.000	0.000	0.000	0.000
13	B	356	ILE	0	-0.006	-0.016	18.318	0.016	0.016	0.000	0.000	0.000	0.000
14	B	357	ILE	0	-0.014	-0.011	18.517	0.011	0.011	0.000	0.000	0.000	0.000
15	B	358	SER	0	-0.001	-0.005	22.154	0.008	0.008	0.000	0.000	0.000	0.000
16	B	359	GLU	-1	-0.982	-0.976	24.026	-0.060	-0.060	0.000	0.000	0.000	0.000
17	B	360	ASP	-1	-0.858	-0.939	24.757	-0.046	-0.046	0.000	0.000	0.000	0.000
18	B	361	ILE	0	-0.097	-0.053	24.832	0.007	0.007	0.000	0.000	0.000	0.000
19	B	362	SER	0	-0.001	0.004	28.160	0.004	0.004	0.000	0.000	0.000	0.000
20	B	363	GLU	-1	-0.888	-0.945	30.035	-0.034	-0.034	0.000	0.000	0.000	0.000
21	B	364	LEU	0	-0.047	-0.031	29.308	0.006	0.006	0.000	0.000	0.000	0.000
22	B	365	GLN	0	0.016	0.012	31.744	0.004	0.004	0.000	0.000	0.000	0.000
23	B	366	LYS	1	0.962	0.992	34.450	0.038	0.038	0.000	0.000	0.000	0.000
24	B	367	ASN	0	0.020	-0.013	33.803	0.004	0.004	0.000	0.000	0.000	0.000
25	B	368	GLN	0	-0.037	-0.027	35.582	0.001	0.001	0.000	0.000	0.000	0.000
26	B	369	THR	0	0.004	0.009	38.434	0.002	0.002	0.000	0.000	0.000	0.000
27	B	370	THR	0	-0.045	0.003	39.838	0.003	0.003	0.000	0.000	0.000	0.000
28	B	371	THR	0	0.009	-0.011	40.680	0.003	0.003	0.000	0.000	0.000	0.000
29	B	372	MET	0	0.013	0.011	41.499	0.002	0.002	0.000	0.000	0.000	0.000
30	B	373	ALA	0	0.004	0.002	44.328	0.001	0.001	0.000	0.000	0.000	0.000
31	B	374	LYS	1	0.957	0.972	45.695	0.015	0.015	0.000	0.000	0.000	0.000
32	B	375	ILE	0	-0.005	0.006	45.421	0.002	0.002	0.000	0.000	0.000	0.000
33	B	376	ALA	0	-0.004	-0.003	48.214	0.001	0.001	0.000	0.000	0.000	0.000
34	B	377	GLN	0	-0.040	-0.026	50.427	0.001	0.001	0.000	0.000	0.000	0.000
35	B	378	TYR	0	0.024	-0.005	48.326	0.001	0.001	0.000	0.000	0.000	0.000
36	B	379	LYS	1	0.977	0.996	50.349	0.018	0.018	0.000	0.000	0.000	0.000
37	B	380	ARG	1	0.988	1.004	52.965	0.016	0.016	0.000	0.000	0.000	0.000
38	B	381	LYS	1	0.934	0.979	56.022	0.010	0.010	0.000	0.000	0.000	0.000
39	B	382	LEU	0	0.048	0.014	55.264	0.001	0.001	0.000	0.000	0.000	0.000
40	B	383	MET	0	0.020	0.024	57.917	0.000	0.000	0.000	0.000	0.000	0.000
41	B	384	ASP	-1	-0.832	-0.918	60.237	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	385	LEU	0	-0.033	-0.022	58.937	0.001	0.001	0.000	0.000	0.000	0.000
43	B	386	SER	0	-0.006	-0.022	60.532	0.001	0.001	0.000	0.000	0.000	0.000
44	B	387	HIS	0	0.038	0.028	63.197	0.000	0.000	0.000	0.000	0.000	0.000
45	B	388	ARG	1	0.855	0.932	64.314	0.008	0.008	0.000	0.000	0.000	0.000
46	B	389	THR	0	-0.009	-0.011	64.602	0.000	0.000	0.000	0.000	0.000	0.000
47	B	390	LEU	0	0.077	0.052	67.449	0.000	0.000	0.000	0.000	0.000	0.000
48	B	391	GLN	0	-0.009	-0.015	69.111	0.000	0.000	0.000	0.000	0.000	0.000
49	B	392	VAL	0	-0.021	-0.001	70.733	0.000	0.000	0.000	0.000	0.000	0.000
50	B	393	LEU	0	0.037	0.009	68.560	0.000	0.000	0.000	0.000	0.000	0.000
51	B	394	ILE	0	-0.008	0.008	72.655	0.000	0.000	0.000	0.000	0.000	0.000
52	B	395	LYS	1	0.903	0.933	74.185	0.007	0.007	0.000	0.000	0.000	0.000
53	B	396	GLN	0	0.013	0.007	75.236	0.000	0.000	0.000	0.000	0.000	0.000
54	B	397	GLU	-1	-0.823	-0.904	75.387	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	398	ILE	0	-0.120	-0.058	78.252	0.000	0.000	0.000	0.000	0.000	0.000
56	B	399	GLN	0	-0.025	-0.015	80.349	0.000	0.000	0.000	0.000	0.000	0.000
57	B	400	ARG	1	0.839	0.920	77.066	0.004	0.004	0.000	0.000	0.000	0.000
58	B	401	LYS	1	0.931	0.965	81.003	0.005	0.005	0.000	0.000	0.000	0.000
59	B	402	SER	0	-0.054	0.005	84.991	0.000	0.000	0.000	0.000	0.000	0.000
60	B	403	NME	0	0.063	0.031	87.299	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:344:ACE )