FMO DATABASE

FMODB ID: 43VGN

Calculation Name: 4GI3-C-Xray372

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: 2023-06-19

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	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	53
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-300110.997026
FMO2-HF: Nuclear repulsion	275657.657674
FMO2-HF: Total energy	-24453.339352
FMO2-MP2: Total energy	-24517.13442

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:21:CYS)

Summations of interaction energy for fragment #1(C:21:CYS)

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.
-34.716	-27.419	8.53	-2.748	-13.078	-0.02

Interaction energy analysis for fragmet #1(C:21:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.116 / q_NPA : -0.061

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	23	SER	0	0.087	0.042	3.865	-1.871	-0.575	-0.012	-0.563	-0.721	0.003
4	C	24	ILE	0	-0.087	-0.038	5.951	0.615	0.615	0.000	0.000	0.000	0.000
5	C	25	CYS	0	-0.123	-0.046	8.191	-1.008	-1.008	0.000	0.000	0.000	0.000
6	C	26	PRO	0	0.002	0.003	10.845	0.259	0.259	0.000	0.000	0.000	0.000
7	C	27	LEU	0	0.012	0.000	14.379	-0.192	-0.192	0.000	0.000	0.000	0.000
8	C	28	ILE	0	-0.014	0.008	15.705	0.161	0.161	0.000	0.000	0.000	0.000
9	C	29	TYR	0	0.007	0.001	16.437	-0.191	-0.191	0.000	0.000	0.000	0.000
10	C	30	ALA	0	-0.002	-0.015	16.450	0.175	0.175	0.000	0.000	0.000	0.000
11	C	31	PRO	0	-0.048	-0.015	15.343	-0.151	-0.151	0.000	0.000	0.000	0.000
12	C	32	VAL	0	0.000	0.007	11.492	0.186	0.186	0.000	0.000	0.000	0.000
13	C	33	CYS	0	-0.070	0.009	12.976	-0.326	-0.326	0.000	0.000	0.000	0.000
14	C	34	VAL	0	-0.013	-0.010	8.258	0.008	0.008	0.000	0.000	0.000	0.000
15	C	35	GLU	-1	-0.864	-0.932	11.335	-0.606	-0.606	0.000	0.000	0.000	0.000
16	C	36	ASP	-1	-0.805	-0.910	8.872	-1.318	-1.318	0.000	0.000	0.000	0.000
17	C	37	SER	0	0.002	-0.005	9.666	0.369	0.369	0.000	0.000	0.000	0.000
18	C	38	ASN	0	-0.146	-0.082	11.431	0.331	0.331	0.000	0.000	0.000	0.000
19	C	39	GLN	0	-0.070	-0.031	13.685	0.093	0.093	0.000	0.000	0.000	0.000
20	C	40	ASP	-1	-0.862	-0.898	13.384	-0.848	-0.848	0.000	0.000	0.000	0.000
21	C	41	PHE	0	-0.025	-0.037	13.035	-0.200	-0.200	0.000	0.000	0.000	0.000
22	C	42	TYR	0	-0.059	-0.036	10.697	-0.067	-0.067	0.000	0.000	0.000	0.000
23	C	43	LEU	0	0.013	0.004	12.259	-0.174	-0.174	0.000	0.000	0.000	0.000
24	C	44	PHE	0	0.044	0.022	7.202	-0.105	-0.105	0.000	0.000	0.000	0.000
25	C	45	VAL	0	0.018	-0.014	12.022	0.296	0.296	0.000	0.000	0.000	0.000
26	C	46	ASN	0	-0.010	-0.018	11.561	-0.072	-0.072	0.000	0.000	0.000	0.000
27	C	47	GLU	-1	-0.845	-0.932	10.206	-2.586	-2.586	0.000	0.000	0.000	0.000
28	C	49	GLU	-1	-0.771	-0.898	6.804	-5.945	-5.945	0.000	0.000	0.000	0.000
29	C	50	VAL	0	-0.026	0.013	5.593	-1.445	-1.445	0.000	0.000	0.000	0.000
30	C	51	ARG	1	0.945	0.960	3.994	-1.424	-0.807	0.013	-0.259	-0.371	-0.001
31	C	52	LYS	1	0.834	0.931	2.068	-8.277	-6.782	4.784	-2.557	-3.722	-0.033
32	C	53	CYS	0	-0.026	-0.012	2.743	-4.744	-0.718	1.096	-2.427	-2.695	-0.016
35	C	57	ALA	0	-0.014	-0.009	3.836	0.636	2.496	0.010	-0.525	-1.345	0.001
36	C	58	GLY	0	-0.014	0.014	2.520	-4.604	-2.665	2.255	-1.979	-2.214	0.022
37	C	59	PHE	0	-0.038	-0.016	2.831	-2.033	-4.924	0.395	3.833	-1.337	0.007
38	C	60	VAL	0	0.015	0.000	3.270	-1.097	-2.245	-0.016	1.661	-0.497	-0.003
39	C	61	TYR	0	-0.018	-0.009	3.585	-0.593	-0.490	0.005	0.068	-0.176	0.000
40	C	62	THR	0	0.028	0.012	7.609	0.390	0.390	0.000	0.000	0.000	0.000
41	C	63	PHE	0	-0.015	-0.008	9.523	-0.214	-0.214	0.000	0.000	0.000	0.000
42	C	64	VAL	0	0.014	0.013	12.547	0.273	0.273	0.000	0.000	0.000	0.000
43	C	65	PRO	0	0.008	-0.002	15.882	-0.097	-0.097	0.000	0.000	0.000	0.000
44	C	66	ARG	1	0.976	0.969	18.108	1.052	1.052	0.000	0.000	0.000	0.000
45	C	67	GLU	-1	-0.915	-0.969	19.110	-0.795	-0.795	0.000	0.000	0.000	0.000
46	C	68	MET	0	-0.028	0.001	17.675	0.077	0.077	0.000	0.000	0.000	0.000
47	C	70	LYS	1	0.979	0.992	18.274	1.036	1.036	0.000	0.000	0.000	0.000
48	C	71	ALA	0	0.013	-0.010	19.333	-0.082	-0.082	0.000	0.000	0.000	0.000
49	C	72	THR	0	-0.047	-0.020	20.009	-0.013	-0.013	0.000	0.000	0.000	0.000
50	C	73	THR	0	0.012	0.003	15.335	0.006	0.006	0.000	0.000	0.000	0.000
51	C	74	SER	0	-0.069	-0.030	13.180	0.244	0.244	0.000	0.000	0.000	0.000
52	C	75	LEU	0	-0.009	-0.006	11.783	-0.264	-0.264	0.000	0.000	0.000	0.000
53	C	77	PRO	0	0.016	0.030	7.842	0.419	0.419	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:21:CYS)