FMO DATABASE

FMODB ID: MM75Z

Calculation Name: 2I3T-B-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I3T

Chain ID: B

ChEMBL ID:

UniProt ID: P26449

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	38
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-138606.022448
FMO2-HF: Nuclear repulsion	123134.029029
FMO2-HF: Total energy	-15471.993419
FMO2-MP2: Total energy	-15515.409791

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:353:MET )

Summations of interaction energy for fragment #1(B:353:MET )

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.
-0.541	0.537	0.031	-0.43	-0.678	0.001

Interaction energy analysis for fragmet #1(B:353:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.014

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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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	355	PRO	0	0.036	0.038	3.417	-0.786	0.292	0.031	-0.430	-0.678	0.001
4	B	356	GLU	-1	-0.914	-0.964	6.547	-0.214	-0.214	0.000	0.000	0.000	0.000
5	B	357	LYS	1	0.918	0.958	7.688	0.539	0.539	0.000	0.000	0.000	0.000
6	B	358	ILE	0	0.056	0.027	11.147	-0.011	-0.011	0.000	0.000	0.000	0.000
7	B	359	ASP	-1	-0.972	-0.976	13.800	-0.160	-0.160	0.000	0.000	0.000	0.000
8	B	360	CYS	0	-0.001	0.004	16.692	0.026	0.026	0.000	0.000	0.000	0.000
9	B	361	ASN	0	0.004	-0.009	18.715	0.004	0.004	0.000	0.000	0.000	0.000
10	B	362	PHE	0	0.095	0.017	16.468	0.009	0.009	0.000	0.000	0.000	0.000
11	B	363	LYS	1	0.929	0.972	21.536	0.011	0.011	0.000	0.000	0.000	0.000
12	B	364	LEU	0	-0.043	-0.013	24.248	0.001	0.001	0.000	0.000	0.000	0.000
13	B	365	ILE	0	0.037	0.022	20.967	0.001	0.001	0.000	0.000	0.000	0.000
14	B	366	TYR	0	-0.006	0.033	20.869	0.008	0.008	0.000	0.000	0.000	0.000
15	B	367	CYS	0	-0.041	-0.041	25.961	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	368	GLH	0	-0.042	-0.005	28.780	0.005	0.005	0.000	0.000	0.000	0.000
17	B	369	NME	0	-0.010	0.025	30.510	0.002	0.002	0.000	0.000	0.000	0.000
18	B	376	ACE	0	0.036	-0.009	28.672	0.001	0.001	0.000	0.000	0.000	0.000
19	B	377	LEU	0	-0.067	-0.056	29.049	0.000	0.000	0.000	0.000	0.000	0.000
20	B	378	GLU	-1	-0.925	-0.962	25.276	0.036	0.036	0.000	0.000	0.000	0.000
21	B	379	PHE	0	-0.046	-0.007	27.509	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	380	SER	0	0.034	0.000	26.738	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	381	LEU	0	0.061	0.002	22.877	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	382	GLU	-1	-0.867	-0.940	27.057	-0.028	-0.028	0.000	0.000	0.000	0.000
25	B	383	GLU	-1	-0.837	-0.865	30.375	0.007	0.007	0.000	0.000	0.000	0.000
26	B	384	VAL	0	0.004	0.013	27.216	0.000	0.000	0.000	0.000	0.000	0.000
27	B	385	LEU	0	-0.025	-0.012	30.494	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	386	ALA	0	0.005	-0.015	32.020	0.000	0.000	0.000	0.000	0.000	0.000
29	B	387	ILE	0	0.020	-0.001	33.281	0.001	0.001	0.000	0.000	0.000	0.000
30	B	388	SER	0	-0.092	-0.038	31.865	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	389	ARG	1	0.909	0.965	34.506	0.029	0.029	0.000	0.000	0.000	0.000
32	B	390	ASN	0	-0.062	-0.026	37.878	0.000	0.000	0.000	0.000	0.000	0.000
33	B	391	VAL	0	0.006	-0.005	38.735	0.001	0.001	0.000	0.000	0.000	0.000
34	B	392	TYR	0	-0.074	-0.055	34.467	0.001	0.001	0.000	0.000	0.000	0.000
35	B	393	LYS	1	0.935	0.958	38.716	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	394	ARG	1	0.956	0.958	42.119	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	395	VAL	0	-0.009	0.010	45.588	0.000	0.000	0.000	0.000	0.000	0.000
38	B	1	NME	0	0.064	0.056	46.577	-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:353:MET )