FMO DATABASE

FMODB ID: R5JM8

Calculation Name: 4UE9-B-Xray372

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: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	39
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-151295.484232
FMO2-HF: Nuclear repulsion	134726.278837
FMO2-HF: Total energy	-16569.205395
FMO2-MP2: Total energy	-16616.903529

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:6:PRO)

Summations of interaction energy for fragment #1(B:6:PRO)

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.
0.376	3.179	0.031	-1.126	-1.708	0.003

Interaction energy analysis for fragmet #1(B:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.016

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	8	MET	0	0.004	0.012	3.039	-1.359	1.390	0.032	-1.121	-1.660	0.003
4	B	9	ARG	1	0.924	0.966	5.395	0.978	1.032	-0.001	-0.005	-0.048	0.000
5	B	10	TYR	0	0.060	0.033	8.371	0.021	0.021	0.000	0.000	0.000	0.000
6	B	11	SER	0	-0.009	0.004	11.772	0.070	0.070	0.000	0.000	0.000	0.000
7	B	12	LYS	1	1.012	0.983	15.222	0.226	0.226	0.000	0.000	0.000	0.000
8	B	13	VAL	0	0.007	-0.002	18.306	0.010	0.010	0.000	0.000	0.000	0.000
9	B	14	ASP	-1	-0.799	-0.903	13.950	-0.478	-0.478	0.000	0.000	0.000	0.000
10	B	15	LEU	0	-0.035	-0.016	13.291	0.002	0.002	0.000	0.000	0.000	0.000
11	B	16	LEU	0	-0.065	-0.045	16.475	0.028	0.028	0.000	0.000	0.000	0.000
12	B	17	ALA	0	0.000	0.012	18.225	0.026	0.026	0.000	0.000	0.000	0.000
13	B	18	LEU	0	0.035	0.032	14.263	0.014	0.014	0.000	0.000	0.000	0.000
14	B	19	ARG	1	0.921	0.966	18.733	0.231	0.231	0.000	0.000	0.000	0.000
15	B	20	TYR	0	-0.070	-0.056	21.421	0.014	0.014	0.000	0.000	0.000	0.000
16	B	21	GLU	-1	-0.809	-0.881	18.602	-0.282	-0.282	0.000	0.000	0.000	0.000
17	B	22	GLY	0	-0.008	-0.026	22.003	0.013	0.013	0.000	0.000	0.000	0.000
18	B	23	LYS	1	0.963	0.948	17.825	0.327	0.327	0.000	0.000	0.000	0.000
19	B	24	SER	0	-0.002	0.023	19.564	-0.008	-0.008	0.000	0.000	0.000	0.000
20	B	25	ARG	1	0.896	0.978	21.667	0.191	0.191	0.000	0.000	0.000	0.000
21	B	26	GLN	0	0.002	0.003	25.464	0.022	0.022	0.000	0.000	0.000	0.000
22	B	27	ARG	1	0.925	0.926	27.677	0.148	0.148	0.000	0.000	0.000	0.000
23	B	28	PRO	0	-0.009	0.004	24.053	0.003	0.003	0.000	0.000	0.000	0.000
24	B	29	GLN	0	-0.052	-0.026	23.909	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	30	CYS	0	0.039	0.041	25.264	-0.010	-0.010	0.000	0.000	0.000	0.000
26	B	31	SER	0	0.007	-0.003	23.481	-0.011	-0.011	0.000	0.000	0.000	0.000
27	B	32	THR	0	0.025	0.013	21.573	0.014	0.014	0.000	0.000	0.000	0.000
28	B	33	ARG	1	0.814	0.882	23.423	0.161	0.161	0.000	0.000	0.000	0.000
29	B	34	LEU	0	0.006	0.000	25.272	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	35	GLU	-1	-0.857	-0.908	28.159	-0.104	-0.104	0.000	0.000	0.000	0.000
31	B	36	LEU	0	0.028	0.018	30.708	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	37	GLN	0	0.031	0.030	29.500	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	38	THR	0	0.010	0.001	34.227	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	39	LEU	0	-0.001	-0.010	32.064	0.003	0.003	0.000	0.000	0.000	0.000
35	B	40	GLY	0	0.024	0.004	35.276	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	41	PHE	0	-0.017	0.000	28.244	0.000	0.000	0.000	0.000	0.000	0.000
37	B	42	TRP	0	-0.012	0.007	27.115	-0.015	-0.015	0.000	0.000	0.000	0.000
38	B	43	LYS	1	0.952	0.975	29.590	0.164	0.164	0.000	0.000	0.000	0.000
39	B	44	ILE	0	0.033	0.020	33.351	-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:6:PRO)