FMO DATABASE

FMODB ID: K3683

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	OptAll
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	-150758.456247
FMO2-HF: Nuclear repulsion	134188.821361
FMO2-HF: Total energy	-16569.634886
FMO2-MP2: Total energy	-16617.281934

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.
0.158	2.835	0.226	-0.984	-1.92	0.001

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 : 0.067 / 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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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	0.003	0.006	3.234	-1.247	1.329	0.227	-0.974	-1.830	0.001
4	B	9	ARG	1	0.908	0.965	4.888	0.796	0.897	-0.001	-0.010	-0.090	0.000
5	B	10	TYR	0	0.043	0.021	8.191	-0.043	-0.043	0.000	0.000	0.000	0.000
6	B	11	SER	0	-0.036	-0.047	11.217	0.078	0.078	0.000	0.000	0.000	0.000
7	B	12	LYS	1	0.981	0.967	14.827	0.160	0.160	0.000	0.000	0.000	0.000
8	B	13	VAL	0	0.031	0.013	17.907	0.010	0.010	0.000	0.000	0.000	0.000
9	B	14	ASP	-1	-0.788	-0.855	13.950	-0.411	-0.411	0.000	0.000	0.000	0.000
10	B	15	LEU	0	0.003	-0.005	13.448	0.004	0.004	0.000	0.000	0.000	0.000
11	B	16	LEU	0	-0.060	-0.036	16.708	0.024	0.024	0.000	0.000	0.000	0.000
12	B	17	ALA	0	-0.009	0.005	18.409	0.019	0.019	0.000	0.000	0.000	0.000
13	B	18	LEU	0	0.046	0.024	14.272	0.013	0.013	0.000	0.000	0.000	0.000
14	B	19	ARG	1	0.901	0.966	18.805	0.196	0.196	0.000	0.000	0.000	0.000
15	B	20	TYR	0	-0.025	-0.032	21.481	0.015	0.015	0.000	0.000	0.000	0.000
16	B	21	GLU	-1	-0.838	-0.906	18.751	-0.276	-0.276	0.000	0.000	0.000	0.000
17	B	22	GLY	0	-0.030	-0.017	21.984	0.011	0.011	0.000	0.000	0.000	0.000
18	B	23	LYS	1	0.967	0.960	17.570	0.348	0.348	0.000	0.000	0.000	0.000
19	B	24	SER	0	-0.027	0.004	19.524	-0.011	-0.011	0.000	0.000	0.000	0.000
20	B	25	ARG	1	0.888	0.933	21.438	0.173	0.173	0.000	0.000	0.000	0.000
21	B	26	GLN	0	0.009	0.046	25.285	0.023	0.023	0.000	0.000	0.000	0.000
22	B	27	ARG	1	0.920	0.913	27.286	0.143	0.143	0.000	0.000	0.000	0.000
23	B	28	PRO	0	0.000	0.034	24.263	0.007	0.007	0.000	0.000	0.000	0.000
24	B	29	GLN	0	-0.005	-0.023	23.514	-0.012	-0.012	0.000	0.000	0.000	0.000
25	B	30	CYS	0	0.006	0.024	25.159	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	31	SER	0	0.018	-0.002	23.531	-0.014	-0.014	0.000	0.000	0.000	0.000
27	B	32	THR	0	0.052	0.020	22.078	0.013	0.013	0.000	0.000	0.000	0.000
28	B	33	ARG	1	0.800	0.884	23.987	0.134	0.134	0.000	0.000	0.000	0.000
29	B	34	LEU	0	-0.006	-0.004	25.836	0.002	0.002	0.000	0.000	0.000	0.000
30	B	35	GLU	-1	-0.802	-0.878	27.324	-0.099	-0.099	0.000	0.000	0.000	0.000
31	B	36	LEU	0	0.005	0.004	31.086	0.000	0.000	0.000	0.000	0.000	0.000
32	B	37	GLN	0	0.021	0.013	29.711	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	38	THR	0	0.019	0.001	34.119	-0.007	-0.007	0.000	0.000	0.000	0.000
34	B	39	LEU	0	0.017	0.010	32.154	0.004	0.004	0.000	0.000	0.000	0.000
35	B	40	GLY	0	0.029	0.002	34.871	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	41	PHE	0	-0.023	0.002	28.897	0.000	0.000	0.000	0.000	0.000	0.000
37	B	42	TRP	0	-0.049	-0.015	28.067	-0.014	-0.014	0.000	0.000	0.000	0.000
38	B	43	LYS	1	0.949	0.975	29.957	0.134	0.134	0.000	0.000	0.000	0.000
39	B	44	ILE	0	0.024	0.021	33.509	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:PRO)