FMO DATABASE

FMODB ID: 72J6K

Calculation Name: 5JW9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JW9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UHB7

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	36
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-118319.252637
FMO2-HF: Nuclear repulsion	103593.777615
FMO2-HF: Total energy	-14725.475022
FMO2-MP2: Total energy	-14766.453363

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(A:14:SER)

Summations of interaction energy for fragment #1(A:14:SER)

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.
-20.212	-23.25	18.333	-9.087	-6.207	-0.061

Interaction energy analysis for fragmet #1(A:14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.030

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	A	16	VAL	0	0.049	0.009	3.291	-2.877	-0.542	0.076	-1.112	-1.298	0.005
4	A	17	ASP	-1	-0.860	-0.914	1.736	-16.772	-22.835	18.254	-7.682	-4.508	-0.065
5	A	18	GLU	-1	-0.958	-0.981	3.879	-3.704	-3.014	0.003	-0.293	-0.401	-0.001
6	A	19	ILE	0	0.025	0.008	6.201	0.977	0.977	0.000	0.000	0.000	0.000
7	A	20	LEU	0	0.001	-0.003	6.598	0.436	0.436	0.000	0.000	0.000	0.000
8	A	21	LYS	1	0.930	0.985	8.085	1.629	1.629	0.000	0.000	0.000	0.000
9	A	22	GLU	-1	-0.980	-0.988	10.015	-0.632	-0.632	0.000	0.000	0.000	0.000
10	A	23	MET	0	-0.024	-0.018	11.648	0.216	0.216	0.000	0.000	0.000	0.000
11	A	24	THR	0	-0.078	-0.051	11.858	0.125	0.125	0.000	0.000	0.000	0.000
12	A	25	HIS	0	-0.033	0.000	13.951	0.127	0.127	0.000	0.000	0.000	0.000
13	A	26	SER	0	-0.027	-0.018	16.975	0.051	0.051	0.000	0.000	0.000	0.000
14	A	27	TRP	0	0.005	0.003	19.663	0.037	0.037	0.000	0.000	0.000	0.000
15	A	28	PRO	0	-0.034	-0.003	23.071	0.008	0.008	0.000	0.000	0.000	0.000
16	A	29	PRO	0	0.014	0.001	26.579	0.001	0.001	0.000	0.000	0.000	0.000
17	A	30	PRO	0	-0.009	-0.003	29.012	0.001	0.001	0.000	0.000	0.000	0.000
18	A	31	LEU	0	0.013	0.000	31.212	0.007	0.007	0.000	0.000	0.000	0.000
19	A	32	THR	0	-0.010	0.000	34.361	0.003	0.003	0.000	0.000	0.000	0.000
20	A	33	ALA	0	0.024	0.007	37.507	0.001	0.001	0.000	0.000	0.000	0.000
21	A	34	ILE	0	0.024	0.011	40.640	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	35	HIS	0	-0.028	-0.005	41.854	0.006	0.006	0.000	0.000	0.000	0.000
23	A	36	THR	0	-0.005	0.020	45.640	0.000	0.000	0.000	0.000	0.000	0.000
24	A	37	PRO	0	0.032	-0.003	48.714	0.003	0.003	0.000	0.000	0.000	0.000
25	A	38	CYS	0	-0.001	-0.013	42.180	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	39	LYS	1	0.895	0.949	42.616	0.097	0.097	0.000	0.000	0.000	0.000
27	A	40	THR	0	-0.006	-0.010	36.945	0.000	0.000	0.000	0.000	0.000	0.000
28	A	41	GLU	-1	-0.932	-0.953	38.428	-0.119	-0.119	0.000	0.000	0.000	0.000
29	A	42	PRO	0	-0.023	-0.007	35.842	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	43	SER	0	0.043	0.003	32.773	0.003	0.003	0.000	0.000	0.000	0.000
31	A	44	LYS	1	0.946	0.980	29.802	0.173	0.173	0.000	0.000	0.000	0.000
32	A	45	PHE	0	0.054	0.019	23.123	0.004	0.004	0.000	0.000	0.000	0.000
33	A	46	PRO	0	-0.056	-0.023	24.627	0.006	0.006	0.000	0.000	0.000	0.000
34	A	47	PHE	0	0.022	0.008	22.748	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	48	PRO	0	0.012	0.016	17.634	0.021	0.021	0.000	0.000	0.000	0.000
36	A	49	THR	0	-0.017	-0.006	17.465	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:SER)