FMO DATABASE

FMODB ID: LJKG9

Calculation Name: 3SF4-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SF4

Chain ID: D

ChEMBL ID:

UniProt ID: P81274

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:

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	45
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-152456.40961
FMO2-HF: Nuclear repulsion	133534.233329
FMO2-HF: Total energy	-18922.17628
FMO2-MP2: Total energy	-18972.102784

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(D:24:GLN)

Summations of interaction energy for fragment #1(D:24:GLN)

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.
-2.931	1.678	-0.04	-2.16	-2.408	-0.002

Interaction energy analysis for fragmet #1(D:24:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.013

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

Sort

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	D	26	ASP	-1	-0.866	-0.906	3.614	-4.397	0.037	-0.039	-2.153	-2.241	-0.002
4	D	27	SER	0	0.019	-0.006	4.271	0.247	0.422	-0.001	-0.007	-0.167	0.000
5	D	28	VAL	0	0.017	0.003	5.212	0.643	0.643	0.000	0.000	0.000	0.000
6	D	29	GLN	0	-0.061	-0.038	7.420	0.401	0.401	0.000	0.000	0.000	0.000
7	D	30	ARG	1	0.854	0.923	9.345	1.007	1.007	0.000	0.000	0.000	0.000
8	D	31	TRP	0	0.029	0.018	10.594	0.132	0.132	0.000	0.000	0.000	0.000
9	D	32	MET	0	-0.017	-0.019	11.509	0.096	0.096	0.000	0.000	0.000	0.000
10	D	33	GLU	-1	-0.883	-0.930	13.133	-0.692	-0.692	0.000	0.000	0.000	0.000
11	D	34	ASP	-1	-0.880	-0.934	15.427	-0.544	-0.544	0.000	0.000	0.000	0.000
12	D	35	LEU	0	-0.029	-0.021	15.801	0.074	0.074	0.000	0.000	0.000	0.000
13	D	36	LYS	1	0.888	0.948	16.608	0.842	0.842	0.000	0.000	0.000	0.000
14	D	37	LEU	0	-0.048	-0.030	19.596	0.059	0.059	0.000	0.000	0.000	0.000
15	D	38	MET	0	-0.033	0.008	18.836	0.039	0.039	0.000	0.000	0.000	0.000
16	D	39	THR	0	-0.031	-0.014	22.808	-0.011	-0.011	0.000	0.000	0.000	0.000
17	D	40	GLU	-1	-0.930	-0.958	24.984	-0.371	-0.371	0.000	0.000	0.000	0.000
18	D	41	CYS	0	-0.088	-0.049	27.918	0.008	0.008	0.000	0.000	0.000	0.000
19	D	42	GLU	-1	-0.866	-0.920	31.322	-0.236	-0.236	0.000	0.000	0.000	0.000
20	D	43	CYS	0	-0.087	-0.020	34.761	0.006	0.006	0.000	0.000	0.000	0.000
21	D	44	MET	0	0.028	0.014	34.381	-0.002	-0.002	0.000	0.000	0.000	0.000
22	D	45	CYS	0	-0.103	-0.068	37.678	0.007	0.007	0.000	0.000	0.000	0.000
23	D	46	VAL	0	0.049	0.028	40.910	0.004	0.004	0.000	0.000	0.000	0.000
24	D	47	LEU	0	-0.043	-0.015	43.819	0.005	0.005	0.000	0.000	0.000	0.000
25	D	48	GLN	0	-0.020	-0.024	46.972	-0.002	-0.002	0.000	0.000	0.000	0.000
26	D	49	ALA	0	-0.054	-0.025	50.472	0.004	0.004	0.000	0.000	0.000	0.000
27	D	50	LYS	1	0.931	0.957	53.057	0.080	0.080	0.000	0.000	0.000	0.000
28	D	51	PRO	0	0.037	0.025	56.272	0.003	0.003	0.000	0.000	0.000	0.000
29	D	52	ILE	0	-0.009	-0.004	58.189	0.002	0.002	0.000	0.000	0.000	0.000
30	D	53	SER	0	-0.026	-0.026	60.503	0.002	0.002	0.000	0.000	0.000	0.000
31	D	54	LEU	0	0.004	-0.011	61.599	-0.002	-0.002	0.000	0.000	0.000	0.000
32	D	55	GLU	-1	-0.901	-0.934	62.055	-0.062	-0.062	0.000	0.000	0.000	0.000
33	D	56	GLU	-1	-0.948	-0.986	61.104	-0.072	-0.072	0.000	0.000	0.000	0.000
34	D	57	ASP	-1	-0.976	-0.980	59.208	-0.077	-0.077	0.000	0.000	0.000	0.000
35	D	58	ALA	0	-0.033	-0.018	55.769	-0.003	-0.003	0.000	0.000	0.000	0.000
36	D	59	GLN	0	-0.068	-0.029	57.094	0.000	0.000	0.000	0.000	0.000	0.000
37	D	60	GLY	0	-0.025	0.002	53.078	-0.002	-0.002	0.000	0.000	0.000	0.000
38	D	61	ASP	-1	-0.881	-0.940	52.557	-0.104	-0.104	0.000	0.000	0.000	0.000
39	D	62	LEU	0	0.017	0.014	46.977	-0.002	-0.002	0.000	0.000	0.000	0.000
40	D	63	ILE	0	-0.013	-0.011	45.206	0.000	0.000	0.000	0.000	0.000	0.000
41	D	64	LEU	0	0.013	-0.003	41.135	-0.003	-0.003	0.000	0.000	0.000	0.000
42	D	65	ALA	0	0.013	0.009	41.313	-0.002	-0.002	0.000	0.000	0.000	0.000
43	D	66	GLY	0	0.035	0.008	37.420	-0.009	-0.009	0.000	0.000	0.000	0.000
44	D	67	GLY	0	-0.005	-0.001	37.458	0.008	0.008	0.000	0.000	0.000	0.000
45	D	68	PRO	0	-0.021	-0.009	32.741	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:24:GLN)