FMO DATABASE

FMODB ID: Q185Y

Calculation Name: 4UE9-B-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UE9

Chain ID: B

ChEMBL ID:

UniProt ID: Q8IH18

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	40
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-153335.142189
FMO2-HF: Nuclear repulsion	136615.534948
FMO2-HF: Total energy	-16719.60724
FMO2-MP2: Total energy	-16767.851411

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:5:ACE )

Summations of interaction energy for fragment #1(B:5: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.
1.334	1.754	0.002	-0.295	-0.127	0

Interaction energy analysis for fragmet #1(B:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.000

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].
3	B	7	HIS	0	0.022	-0.006	3.846	0.368	0.788	0.002	-0.295	-0.127
4	B	8	MET	0	-0.004	0.008	5.899	0.362	0.362	0.000	0.000	0.000
5	B	9	ARG	1	0.921	0.965	8.165	0.614	0.614	0.000	0.000	0.000
6	B	10	TYR	0	0.061	0.033	10.456	0.029	0.029	0.000	0.000	0.000
7	B	11	SER	0	-0.015	0.000	14.518	0.017	0.017	0.000	0.000	0.000
8	B	12	LYS	1	1.013	0.984	18.111	0.097	0.097	0.000	0.000	0.000
9	B	13	VAL	0	0.004	-0.002	20.723	0.016	0.016	0.000	0.000	0.000
10	B	14	ASP	-1	-0.802	-0.905	17.267	-0.164	-0.164	0.000	0.000	0.000
11	B	15	LEU	0	-0.036	-0.017	15.141	0.017	0.017	0.000	0.000	0.000
12	B	16	LEU	0	-0.056	-0.041	18.838	0.019	0.019	0.000	0.000	0.000
13	B	17	ALA	0	-0.006	0.009	21.331	0.012	0.012	0.000	0.000	0.000
14	B	18	LEU	0	0.029	0.027	17.109	0.009	0.009	0.000	0.000	0.000
15	B	19	ARG	1	0.920	0.967	21.206	0.035	0.035	0.000	0.000	0.000
16	B	20	TYR	0	-0.038	-0.029	23.392	0.008	0.008	0.000	0.000	0.000
17	B	21	GLU	-1	-0.808	-0.883	20.893	-0.006	-0.006	0.000	0.000	0.000
18	B	22	GLY	0	-0.021	-0.030	24.097	0.003	0.003	0.000	0.000	0.000
19	B	23	LYS	1	0.977	0.969	19.071	-0.090	-0.090	0.000	0.000	0.000
20	B	24	SER	0	-0.005	0.009	21.290	0.009	0.009	0.000	0.000	0.000
21	B	25	ARG	0	-0.122	-0.053	22.910	-0.003	-0.003	0.000	0.000	0.000
22	B	26	GLN	0	0.121	0.116	25.733	-0.003	-0.003	0.000	0.000	0.000
23	B	27	ARG	1	0.781	0.850	27.548	-0.010	-0.010	0.000	0.000	0.000
24	B	28	PRO	0	-0.040	-0.003	28.869	0.001	0.001	0.000	0.000	0.000
25	B	29	GLN	0	0.049	0.025	24.366	0.000	0.000	0.000	0.000	0.000
26	B	30	CYS	0	0.042	0.005	25.771	-0.003	-0.003	0.000	0.000	0.000
27	B	31	SER	0	-0.010	-0.020	23.379	0.010	0.010	0.000	0.000	0.000
28	B	32	THR	0	0.014	0.008	21.201	-0.003	-0.003	0.000	0.000	0.000
29	B	33	ARG	1	0.803	0.875	22.717	-0.076	-0.076	0.000	0.000	0.000
30	B	34	LEU	0	0.022	0.009	24.670	-0.007	-0.007	0.000	0.000	0.000
31	B	35	GLU	-1	-0.865	-0.913	27.009	0.076	0.076	0.000	0.000	0.000
32	B	36	LEU	0	0.032	0.021	29.838	-0.005	-0.005	0.000	0.000	0.000
33	B	37	GLN	0	0.023	0.024	28.570	0.002	0.002	0.000	0.000	0.000
34	B	38	THR	0	0.007	0.002	33.363	-0.001	-0.001	0.000	0.000	0.000
35	B	39	LEU	0	-0.016	-0.021	31.106	-0.002	-0.002	0.000	0.000	0.000
36	B	40	GLY	0	0.026	0.005	34.604	0.000	0.000	0.000	0.000	0.000
37	B	41	PHE	0	-0.029	-0.006	27.690	-0.003	-0.003	0.000	0.000	0.000
38	B	42	TRP	0	-0.029	-0.005	26.673	-0.002	-0.002	0.000	0.000	0.000
39	B	43	LYS	1	0.928	0.962	30.195	-0.006	-0.006	0.000	0.000	0.000
40	B	44	ILE	-1	-0.907	-0.944	33.244	0.014	0.014	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:ACE )