FMO DATABASE

FMODB ID: LZ2G9

Calculation Name: 3CS5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CS5

Chain ID: A

ChEMBL ID:

UniProt ID: P35087

Base Structure: X-ray

Registration Date: 2023-09-20

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	48
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-218857.686335
FMO2-HF: Nuclear repulsion	198190.884699
FMO2-HF: Total energy	-20666.801636
FMO2-MP2: Total energy	-20726.589698

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:12:VAL)

Summations of interaction energy for fragment #1(A:12:VAL)

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.
-5.607	0.347	3.617	-3.432	-6.139	-0.019

Interaction energy analysis for fragmet #1(A:12:VAL)

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 : -0.006

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	14	GLN	0	0.038	0.020	3.545	-2.562	-1.250	0.001	-0.335	-0.979	0.003
4	A	15	GLN	0	0.003	-0.004	2.549	-4.008	-0.412	2.388	-2.512	-3.472	-0.015
5	A	16	PHE	0	-0.009	-0.003	2.736	-0.874	0.172	1.228	-0.585	-1.688	-0.007
6	A	17	ASP	-1	-0.819	-0.884	6.455	0.291	0.291	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.005	-0.011	7.055	0.066	0.066	0.000	0.000	0.000	0.000
8	A	19	GLN	0	-0.106	-0.069	6.669	0.296	0.296	0.000	0.000	0.000	0.000
9	A	20	LYS	1	0.945	0.971	9.186	0.348	0.348	0.000	0.000	0.000	0.000
10	A	21	TYR	0	-0.069	-0.051	10.734	0.029	0.029	0.000	0.000	0.000	0.000
11	A	22	ARG	1	0.891	0.953	9.905	0.617	0.617	0.000	0.000	0.000	0.000
12	A	23	GLN	0	-0.026	-0.024	14.091	0.043	0.043	0.000	0.000	0.000	0.000
13	A	24	GLN	0	0.067	0.029	16.364	0.020	0.020	0.000	0.000	0.000	0.000
14	A	25	VAL	0	0.017	0.001	17.980	0.018	0.018	0.000	0.000	0.000	0.000
15	A	26	ARG	1	0.846	0.931	15.847	0.272	0.272	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.899	-0.939	21.373	-0.136	-0.136	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.065	-0.004	21.789	0.009	0.009	0.000	0.000	0.000	0.000
18	A	29	SER	0	0.005	-0.002	25.036	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.992	0.969	27.299	0.051	0.051	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.856	-0.916	28.334	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	32	ASP	-1	-0.916	-0.950	27.614	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	33	LEU	0	-0.077	-0.017	21.951	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.970	-1.012	24.483	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	35	ASP	-1	-0.821	-0.927	26.270	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	36	LEU	0	-0.022	-0.007	21.268	0.010	0.010	0.000	0.000	0.000	0.000
26	A	37	PHE	0	-0.056	-0.050	20.362	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	38	ILE	0	-0.042	-0.010	23.344	0.009	0.009	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.907	-0.943	23.962	0.038	0.038	0.000	0.000	0.000	0.000
29	A	40	VAL	0	0.014	0.010	19.091	0.016	0.016	0.000	0.000	0.000	0.000
30	A	41	VAL	0	-0.051	-0.024	21.465	0.015	0.015	0.000	0.000	0.000	0.000
31	A	42	ARG	1	0.913	0.961	23.333	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	43	GLN	0	0.063	0.013	19.197	0.016	0.016	0.000	0.000	0.000	0.000
33	A	44	LYS	1	0.958	0.990	17.885	0.000	0.000	0.000	0.000	0.000	0.000
34	A	45	MET	0	0.006	0.012	20.094	0.016	0.016	0.000	0.000	0.000	0.000
35	A	46	ALA	0	-0.007	0.006	22.762	0.005	0.005	0.000	0.000	0.000	0.000
36	A	47	HIS	0	0.017	-0.013	17.397	0.032	0.032	0.000	0.000	0.000	0.000
37	A	48	GLU	-1	-0.829	-0.868	21.003	0.087	0.087	0.000	0.000	0.000	0.000
38	A	49	ASN	0	-0.053	-0.050	22.867	0.001	0.001	0.000	0.000	0.000	0.000
39	A	50	ILE	0	-0.001	-0.007	20.455	0.001	0.001	0.000	0.000	0.000	0.000
40	A	51	PHE	0	0.033	0.012	19.192	0.008	0.008	0.000	0.000	0.000	0.000
41	A	52	LYS	1	0.920	0.956	21.569	-0.088	-0.088	0.000	0.000	0.000	0.000
42	A	53	GLY	0	0.024	0.013	25.131	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	54	MET	0	-0.026	-0.021	20.986	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	55	ILE	0	-0.061	-0.019	22.561	0.001	0.001	0.000	0.000	0.000	0.000
45	A	56	ARG	1	0.819	0.918	25.108	-0.104	-0.104	0.000	0.000	0.000	0.000
46	A	57	GLN	0	-0.042	-0.055	26.251	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	58	GLY	0	0.021	0.038	26.368	0.004	0.004	0.000	0.000	0.000	0.000
48	A	59	SER	0	-0.030	0.001	27.253	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:VAL)