FMO DATABASE

FMODB ID: 828QY

Calculation Name: 4GEH-B-Xray318

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4GEH

Chain ID: B

ChEMBL ID:

UniProt ID: Q9BUL8

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:

Apendix: None

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
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	68
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-338615.188497
FMO2-HF: Nuclear repulsion	311974.40438
FMO2-HF: Total energy	-26640.784116
FMO2-MP2: Total energy	-26715.169512

3D Structure Molmil

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.
1.634	2.404	0.048	-0.336	-0.481	0

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 : -0.038 / q_NPA : -0.024

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].
3	B	346	LEU	0	-0.062	-0.022	3.248	1.671	2.441	0.048	-0.336	-0.481
4	B	347	VAL	0	-0.036	-0.020	5.987	0.319	0.319	0.000	0.000	0.000
5	B	348	GLN	0	-0.015	-0.022	9.039	-0.028	-0.028	0.000	0.000	0.000
6	B	349	THR	0	-0.038	-0.011	9.998	-0.128	-0.128	0.000	0.000	0.000
7	B	350	LEU	0	0.089	0.051	12.155	-0.031	-0.031	0.000	0.000	0.000
8	B	351	SER	0	0.004	-0.038	14.819	0.082	0.082	0.000	0.000	0.000
9	B	352	CYS	0	0.030	0.039	17.368	-0.019	-0.019	0.000	0.000	0.000
10	B	353	LEU	0	0.058	0.034	19.072	-0.006	-0.006	0.000	0.000	0.000
11	B	354	SER	0	0.037	0.036	15.945	0.014	0.014	0.000	0.000	0.000
12	B	355	MET	0	-0.048	-0.014	11.806	-0.034	-0.034	0.000	0.000	0.000
13	B	356	ILE	0	-0.012	-0.014	16.025	-0.001	-0.001	0.000	0.000	0.000
14	B	357	ILE	0	-0.024	-0.012	18.661	0.018	0.018	0.000	0.000	0.000
15	B	358	THR	0	0.044	0.024	19.934	-0.002	-0.002	0.000	0.000	0.000
16	B	359	PRO	0	-0.013	0.005	16.979	0.023	0.023	0.000	0.000	0.000
17	B	360	ALA	0	0.060	0.042	19.842	0.023	0.023	0.000	0.000	0.000
18	B	361	PHE	0	0.001	-0.025	22.339	0.023	0.023	0.000	0.000	0.000
19	B	362	ALA	0	-0.029	-0.013	21.970	0.016	0.016	0.000	0.000	0.000
20	B	363	GLU	-1	-0.899	-0.954	20.348	-0.198	-0.198	0.000	0.000	0.000
21	B	364	LEU	0	-0.084	-0.038	23.985	0.019	0.019	0.000	0.000	0.000
22	B	365	LYS	1	0.906	0.952	27.006	0.151	0.151	0.000	0.000	0.000
23	B	366	GLN	0	0.009	0.004	22.876	0.003	0.003	0.000	0.000	0.000
24	B	367	GLN	0	-0.085	-0.030	27.315	0.012	0.012	0.000	0.000	0.000
25	B	368	ASP	-1	-0.925	-0.966	29.845	-0.065	-0.065	0.000	0.000	0.000
26	B	369	GLU	-1	-0.842	-0.923	28.083	-0.108	-0.108	0.000	0.000	0.000
27	B	370	ASN	0	-0.095	-0.052	32.150	0.000	0.000	0.000	0.000	0.000
28	B	371	ASN	0	-0.003	0.015	34.962	0.005	0.005	0.000	0.000	0.000
29	B	372	ALA	0	0.016	0.001	35.648	-0.004	-0.004	0.000	0.000	0.000
30	B	373	SER	0	0.005	0.003	37.053	-0.003	-0.003	0.000	0.000	0.000
31	B	374	ARG	1	0.898	0.951	30.516	0.094	0.094	0.000	0.000	0.000
32	B	375	ASN	0	0.030	-0.001	32.126	-0.008	-0.008	0.000	0.000	0.000
33	B	376	GLN	0	0.027	0.030	32.788	-0.004	-0.004	0.000	0.000	0.000
34	B	377	ALA	0	-0.006	0.000	34.851	-0.003	-0.003	0.000	0.000	0.000
35	B	378	ILE	0	-0.030	-0.011	28.866	-0.003	-0.003	0.000	0.000	0.000
36	B	379	GLU	-1	-0.912	-0.968	30.247	-0.119	-0.119	0.000	0.000	0.000
37	B	380	GLU	-1	-0.971	-0.989	31.259	-0.084	-0.084	0.000	0.000	0.000
38	B	381	LEU	0	-0.023	-0.006	30.334	-0.001	-0.001	0.000	0.000	0.000
39	B	382	GLU	-1	-0.874	-0.957	24.584	-0.188	-0.188	0.000	0.000	0.000
40	B	383	LYS	1	0.951	0.982	28.376	0.089	0.089	0.000	0.000	0.000
41	B	384	SER	0	-0.017	-0.020	30.525	0.002	0.002	0.000	0.000	0.000
42	B	385	ILE	0	-0.024	-0.004	26.257	0.002	0.002	0.000	0.000	0.000
43	B	386	ALA	0	0.023	0.004	26.985	-0.004	-0.004	0.000	0.000	0.000
44	B	387	VAL	0	-0.041	-0.010	27.908	0.002	0.002	0.000	0.000	0.000
45	B	388	ALA	0	-0.015	-0.012	30.097	0.004	0.004	0.000	0.000	0.000
46	B	389	GLU	-1	-0.798	-0.888	23.899	-0.169	-0.169	0.000	0.000	0.000
47	B	390	ALA	0	-0.037	-0.020	27.552	-0.001	-0.001	0.000	0.000	0.000
48	B	391	ALA	0	-0.029	-0.002	29.052	0.006	0.006	0.000	0.000	0.000
49	B	392	CYS	0	-0.090	-0.043	29.983	0.007	0.007	0.000	0.000	0.000
50	B	393	PRO	0	0.074	0.044	25.160	-0.007	-0.007	0.000	0.000	0.000
51	B	394	GLY	0	-0.021	-0.022	23.379	0.008	0.008	0.000	0.000	0.000
52	B	395	ILE	0	-0.056	-0.029	24.443	0.002	0.002	0.000	0.000	0.000
53	B	396	THR	0	0.016	-0.016	23.430	0.007	0.007	0.000	0.000	0.000
54	B	397	ASP	-1	-0.923	-0.967	20.098	-0.192	-0.192	0.000	0.000	0.000
55	B	398	LYS	1	0.940	0.961	22.659	0.126	0.126	0.000	0.000	0.000
56	B	399	MET	0	-0.033	-0.009	25.837	0.013	0.013	0.000	0.000	0.000
57	B	400	VAL	0	0.044	0.016	21.273	0.009	0.009	0.000	0.000	0.000
58	B	401	LYS	1	0.881	0.928	23.354	0.104	0.104	0.000	0.000	0.000
59	B	402	LYS	1	0.939	0.961	24.488	0.091	0.091	0.000	0.000	0.000
60	B	403	LEU	0	-0.012	0.009	26.300	0.009	0.009	0.000	0.000	0.000
61	B	404	ILE	0	0.028	0.007	22.498	0.008	0.008	0.000	0.000	0.000
62	B	405	GLU	-1	-0.860	-0.920	25.861	-0.076	-0.076	0.000	0.000	0.000
63	B	406	LYS	1	0.935	0.965	27.885	0.069	0.069	0.000	0.000	0.000
64	B	407	PHE	0	0.015	0.009	28.081	0.005	0.005	0.000	0.000	0.000
65	B	408	GLN	0	-0.029	-0.018	22.858	0.008	0.008	0.000	0.000	0.000
66	B	409	LYS	1	0.868	0.937	26.967	0.071	0.071	0.000	0.000	0.000
67	B	410	CYS	0	-0.027	-0.001	31.524	0.006	0.006	0.000	0.000	0.000
68	B	411	NME	0	0.006	0.021	33.205	-0.001	-0.001	0.000	0.000	0.000

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