FMO DATABASE

FMODB ID: 1JGYZ

Calculation Name: 1I7X-B-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I7X

Chain ID: B

ChEMBL ID:

UniProt ID: P09803

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	59
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-230601.63144
FMO2-HF: Nuclear repulsion	208418.813175
FMO2-HF: Total energy	-22182.818265
FMO2-MP2: Total energy	-22247.803894

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:627:ACE )

Summations of interaction energy for fragment #1(B:627: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.
-2.829	-1.756	2.803	-2.348	-1.528	-0.013

Interaction energy analysis for fragmet #1(B:627:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / 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	629	THR	0	-0.011	0.004	3.840	1.300	2.065	-0.006	-0.385	-0.375	0.000
4	B	630	ARG	1	0.891	0.942	6.577	-0.285	-0.285	0.000	0.000	0.000	0.000
5	B	631	ASN	0	0.012	0.005	8.345	-0.114	-0.114	0.000	0.000	0.000	0.000
6	B	632	ASP	-1	-0.881	-0.938	11.230	-0.016	-0.016	0.000	0.000	0.000	0.000
7	B	633	VAL	0	-0.035	-0.025	13.748	-0.019	-0.019	0.000	0.000	0.000	0.000
8	B	634	ALA	0	-0.023	-0.006	16.387	0.013	0.013	0.000	0.000	0.000	0.000
9	B	635	PRO	0	0.061	0.026	20.190	0.009	0.009	0.000	0.000	0.000	0.000
10	B	636	THR	0	-0.016	-0.002	21.651	-0.005	-0.005	0.000	0.000	0.000	0.000
11	B	637	LEU	0	-0.044	-0.016	23.746	0.007	0.007	0.000	0.000	0.000	0.000
12	B	638	MET	0	-0.003	-0.002	26.620	0.002	0.002	0.000	0.000	0.000	0.000
13	B	639	SER	0	-0.076	-0.040	29.934	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	640	VAL	0	0.053	0.017	31.194	0.002	0.002	0.000	0.000	0.000	0.000
15	B	641	PRO	0	0.008	0.016	31.907	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	642	GLN	0	-0.033	-0.028	34.527	0.002	0.002	0.000	0.000	0.000	0.000
17	B	643	TYR	0	0.059	0.051	33.294	0.001	0.001	0.000	0.000	0.000	0.000
18	B	644	ARG	1	0.922	0.972	39.805	0.000	0.000	0.000	0.000	0.000	0.000
19	B	645	PRO	0	0.028	-0.001	43.410	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	646	ARG	1	0.965	0.982	45.328	0.014	0.014	0.000	0.000	0.000	0.000
21	B	647	PRO	0	-0.008	0.002	47.300	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	648	ALA	0	-0.002	0.002	50.858	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	649	ASN	0	0.037	0.010	53.902	0.000	0.000	0.000	0.000	0.000	0.000
24	B	650	PRO	0	0.028	-0.025	53.653	0.000	0.000	0.000	0.000	0.000	0.000
25	B	651	ASP	-1	-0.916	-0.934	54.085	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	652	GLU	-1	-0.959	-0.982	51.754	0.000	0.000	0.000	0.000	0.000	0.000
27	B	653	ILE	0	-0.109	-0.048	48.505	0.000	0.000	0.000	0.000	0.000	0.000
28	B	654	GLY	0	0.039	0.007	48.466	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	655	ASN	0	0.013	0.009	48.143	0.000	0.000	0.000	0.000	0.000	0.000
30	B	656	PHE	0	-0.086	-0.032	43.986	0.000	0.000	0.000	0.000	0.000	0.000
31	B	657	ILE	0	0.019	-0.003	42.418	0.000	0.000	0.000	0.000	0.000	0.000
32	B	658	ASP	-1	-0.839	-0.911	42.653	0.002	0.002	0.000	0.000	0.000	0.000
33	B	659	GLU	-1	-0.958	-0.987	42.437	0.004	0.004	0.000	0.000	0.000	0.000
34	B	660	ASN	0	-0.062	-0.034	40.148	0.000	0.000	0.000	0.000	0.000	0.000
35	B	661	LEU	0	0.003	0.006	38.657	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	662	LYS	1	0.970	0.985	37.350	-0.012	-0.012	0.000	0.000	0.000	0.000
37	B	663	ALA	0	-0.018	-0.006	36.653	0.002	0.002	0.000	0.000	0.000	0.000
38	B	664	ALA	0	-0.001	-0.005	34.058	0.000	0.000	0.000	0.000	0.000	0.000
39	B	665	ASP	-1	-0.947	-0.964	32.566	0.003	0.003	0.000	0.000	0.000	0.000
40	B	666	SER	0	-0.109	-0.047	32.003	0.004	0.004	0.000	0.000	0.000	0.000
41	B	667	ASP	-1	-0.849	-0.895	30.035	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	668	PRO	0	0.005	-0.001	27.126	0.000	0.000	0.000	0.000	0.000	0.000
43	B	669	THR	0	-0.167	-0.120	25.421	0.000	0.000	0.000	0.000	0.000	0.000
44	B	670	ALA	0	0.048	0.024	25.786	-0.009	-0.009	0.000	0.000	0.000	0.000
45	B	671	PRO	0	-0.072	-0.012	21.508	0.005	0.005	0.000	0.000	0.000	0.000
46	B	672	PRO	0	-0.018	-0.015	19.159	0.001	0.001	0.000	0.000	0.000	0.000
47	B	673	TYR	0	0.021	-0.002	17.617	0.003	0.003	0.000	0.000	0.000	0.000
48	B	674	ASP	-1	-0.890	-0.927	15.734	0.087	0.087	0.000	0.000	0.000	0.000
49	B	675	SER	0	-0.002	-0.020	11.354	-0.013	-0.013	0.000	0.000	0.000	0.000
50	B	676	LEU	0	-0.040	-0.023	9.367	0.085	0.085	0.000	0.000	0.000	0.000
51	B	677	LEU	0	-0.052	-0.019	3.455	-0.484	-0.227	0.043	-0.119	-0.181	0.000
52	B	678	VAL	0	-0.005	-0.015	4.365	0.241	0.345	0.000	-0.033	-0.071	0.000
53	B	679	PHE	0	-0.028	-0.026	2.257	-0.917	-0.459	2.689	-2.209	-0.938	-0.011
54	B	680	ASP	-1	-0.925	-0.960	2.846	-2.365	-2.834	0.077	0.406	-0.014	-0.002
55	B	681	TYR	0	-0.012	0.013	4.831	-0.249	-0.291	0.000	-0.008	0.051	0.000
56	B	682	GLU	-1	-0.901	-0.951	6.424	-0.039	-0.039	0.000	0.000	0.000	0.000
57	B	683	GLY	0	-0.052	-0.024	9.684	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	684	SER	0	-0.040	-0.031	11.710	-0.048	-0.048	0.000	0.000	0.000	0.000
59	B	685	NME	0	-0.004	0.006	14.672	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:627:ACE )