FMO DATABASE

FMODB ID: V24N1

Calculation Name: 4GI3-C-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GI3

Chain ID: C

ChEMBL ID:

UniProt ID: P85064

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	55
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-303739.396215
FMO2-HF: Nuclear repulsion	279115.27496
FMO2-HF: Total energy	-24624.121255
FMO2-MP2: Total energy	-24688.437708

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(C:20:ACE )

Summations of interaction energy for fragment #1(C:20:ACE )

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.
0.284	1.006	-0.006	-0.296	-0.421	0

Interaction energy analysis for fragmet #1(C:20:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.015

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].
3	C	22	PRO	0	-0.030	-0.009	3.841	1.215	1.937	-0.006	-0.296	-0.421
4	C	23	SER	0	0.144	0.074	6.773	0.121	0.121	0.000	0.000	0.000
5	C	24	ILE	0	-0.093	-0.036	8.877	0.098	0.098	0.000	0.000	0.000
6	C	48	CYS	0	-0.130	-0.048	12.031	-0.138	-0.138	0.000	0.000	0.000
7	C	26	PRO	0	0.005	0.007	14.706	0.043	0.043	0.000	0.000	0.000
8	C	27	LEU	0	0.018	0.000	18.163	-0.011	-0.011	0.000	0.000	0.000
9	C	28	ILE	0	-0.019	0.007	20.561	0.016	0.016	0.000	0.000	0.000
10	C	29	TYR	0	0.005	0.000	22.387	-0.013	-0.013	0.000	0.000	0.000
11	C	30	ALA	0	0.001	-0.015	23.365	0.011	0.011	0.000	0.000	0.000
12	C	31	PRO	0	-0.057	-0.018	23.563	-0.014	-0.014	0.000	0.000	0.000
13	C	32	VAL	0	-0.005	0.004	20.736	0.008	0.008	0.000	0.000	0.000
14	C	69	CYS	0	-0.074	0.001	23.357	-0.012	-0.012	0.000	0.000	0.000
15	C	34	VAL	0	-0.012	-0.005	19.864	-0.006	-0.006	0.000	0.000	0.000
16	C	35	GLU	-1	-0.898	-0.955	23.059	-0.123	-0.123	0.000	0.000	0.000
17	C	36	ASP	-1	-0.844	-0.929	20.444	-0.235	-0.235	0.000	0.000	0.000
18	C	37	SER	0	0.010	-0.016	20.830	0.016	0.016	0.000	0.000	0.000
19	C	38	ASN	0	-0.130	-0.061	21.880	0.020	0.020	0.000	0.000	0.000
20	C	39	GLN	0	-0.029	-0.005	25.207	0.018	0.018	0.000	0.000	0.000
21	C	40	ASP	-1	-0.902	-0.926	24.927	-0.116	-0.116	0.000	0.000	0.000
22	C	41	PHE	0	-0.004	-0.025	25.016	-0.015	-0.015	0.000	0.000	0.000
23	C	42	TYR	0	-0.018	-0.011	22.024	0.008	0.008	0.000	0.000	0.000
24	C	43	LEU	0	0.008	0.001	23.481	-0.010	-0.010	0.000	0.000	0.000
25	C	44	PHE	0	0.047	0.023	16.831	0.001	0.001	0.000	0.000	0.000
26	C	45	VAL	0	0.010	-0.018	19.881	0.013	0.013	0.000	0.000	0.000
27	C	46	ASN	0	-0.002	-0.009	18.026	-0.017	-0.017	0.000	0.000	0.000
28	C	47	GLU	-1	-0.858	-0.941	17.875	-0.274	-0.274	0.000	0.000	0.000
29	C	49	GLU	-1	-0.790	-0.912	13.571	-0.396	-0.396	0.000	0.000	0.000
30	C	50	VAL	0	-0.013	0.015	14.467	-0.040	-0.040	0.000	0.000	0.000
31	C	51	ARG	1	0.957	0.967	11.848	0.480	0.480	0.000	0.000	0.000
32	C	52	LYS	1	0.834	0.930	9.688	0.242	0.242	0.000	0.000	0.000
33	C	76	CYS	0	-0.028	-0.013	9.782	-0.126	-0.126	0.000	0.000	0.000
34	C	54	GLY	0	0.039	0.011	11.765	-0.006	-0.006	0.000	0.000	0.000
35	C	56	GLU	-1	-0.947	-0.986	6.305	-0.946	-0.946	0.000	0.000	0.000
36	C	57	ALA	0	-0.017	-0.011	7.679	0.179	0.179	0.000	0.000	0.000
37	C	58	GLY	0	-0.014	0.014	10.530	0.096	0.096	0.000	0.000	0.000
38	C	59	PHE	0	-0.027	-0.010	11.980	0.088	0.088	0.000	0.000	0.000
39	C	60	VAL	0	0.010	-0.004	14.630	-0.047	-0.047	0.000	0.000	0.000
40	C	61	TYR	0	-0.009	-0.004	14.727	0.009	0.009	0.000	0.000	0.000
41	C	62	THR	0	0.020	0.005	19.496	-0.012	-0.012	0.000	0.000	0.000
42	C	63	PHE	0	-0.005	-0.004	19.135	0.005	0.005	0.000	0.000	0.000
43	C	64	VAL	0	0.007	0.011	23.593	0.011	0.011	0.000	0.000	0.000
44	C	65	PRO	0	0.009	-0.003	27.263	-0.003	-0.003	0.000	0.000	0.000
45	C	66	ARG	1	0.991	0.973	28.574	0.109	0.109	0.000	0.000	0.000
46	C	67	GLU	-1	-0.931	-0.971	30.016	-0.094	-0.094	0.000	0.000	0.000
47	C	68	MET	0	-0.023	0.007	29.457	0.006	0.006	0.000	0.000	0.000
48	C	70	LYS	1	0.978	0.993	29.478	0.101	0.101	0.000	0.000	0.000
49	C	71	ALA	0	0.012	-0.011	29.869	-0.005	-0.005	0.000	0.000	0.000
50	C	72	THR	0	-0.051	-0.022	29.130	0.000	0.000	0.000	0.000	0.000
51	C	73	THR	0	-0.013	-0.011	23.783	0.000	0.000	0.000	0.000	0.000
52	C	74	SER	0	-0.040	-0.013	22.949	0.013	0.013	0.000	0.000	0.000
53	C	75	LEU	0	-0.003	-0.003	18.781	-0.013	-0.013	0.000	0.000	0.000
54	C	77	PRO	0	0.001	0.019	17.047	0.013	0.013	0.000	0.000	0.000
55	C	78	NME	0	0.008	0.010	15.509	0.016	0.016	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:20:ACE )