FMO DATABASE

FMODB ID: G6NV1

Calculation Name: 3FBI-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FBI

Chain ID: C

ChEMBL ID:

UniProt ID: P38633

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:

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	50
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-216794.283076
FMO2-HF: Nuclear repulsion	196715.47124
FMO2-HF: Total energy	-20078.811835
FMO2-MP2: Total energy	-20137.25601

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:15:PRO)

Summations of interaction energy for fragment #1(C:15:PRO)

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.
-1.062	1.284	0.014	-1.138	-1.221	0.004

Interaction energy analysis for fragmet #1(C:15:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

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	C	17	PRO	0	0.027	0.004	3.480	-2.231	-0.013	0.015	-1.131	-1.102	0.004
4	C	18	PRO	0	0.032	0.014	4.686	0.445	0.573	-0.001	-0.007	-0.119	0.000
5	C	19	PRO	0	0.072	0.024	6.413	0.043	0.043	0.000	0.000	0.000	0.000
6	C	20	TYR	0	-0.008	-0.018	8.581	0.019	0.019	0.000	0.000	0.000	0.000
7	C	21	VAL	0	0.038	0.035	9.445	0.065	0.065	0.000	0.000	0.000	0.000
8	C	22	LYS	1	0.971	0.991	12.062	0.241	0.241	0.000	0.000	0.000	0.000
9	C	23	PHE	0	-0.022	-0.015	14.848	0.047	0.047	0.000	0.000	0.000	0.000
10	C	24	PHE	0	0.009	0.011	13.588	0.034	0.034	0.000	0.000	0.000	0.000
11	C	25	THR	0	0.007	0.010	17.231	-0.003	-0.003	0.000	0.000	0.000	0.000
12	C	26	GLN	0	0.100	0.033	20.584	0.018	0.018	0.000	0.000	0.000	0.000
13	C	27	SER	0	0.061	0.035	23.551	0.018	0.018	0.000	0.000	0.000	0.000
14	C	28	ASN	0	-0.049	-0.053	20.109	0.032	0.032	0.000	0.000	0.000	0.000
15	C	29	LEU	0	0.027	0.007	19.416	0.011	0.011	0.000	0.000	0.000	0.000
16	C	30	GLU	-1	-0.906	-0.943	22.961	-0.146	-0.146	0.000	0.000	0.000	0.000
17	C	31	LYS	1	0.804	0.909	25.052	0.158	0.158	0.000	0.000	0.000	0.000
18	C	32	LEU	0	-0.017	0.002	21.366	0.012	0.012	0.000	0.000	0.000	0.000
19	C	33	PRO	0	0.011	0.004	25.216	0.010	0.010	0.000	0.000	0.000	0.000
20	C	34	LYS	1	1.019	1.007	27.904	0.099	0.099	0.000	0.000	0.000	0.000
21	C	35	TYR	0	-0.075	-0.066	23.375	0.011	0.011	0.000	0.000	0.000	0.000
22	C	36	LYS	1	0.936	0.959	21.944	0.182	0.182	0.000	0.000	0.000	0.000
23	C	37	GLU	-1	-0.884	-0.937	27.275	-0.081	-0.081	0.000	0.000	0.000	0.000
24	C	38	LYS	1	0.949	0.979	30.632	0.071	0.071	0.000	0.000	0.000	0.000
25	C	39	LYS	1	0.852	0.921	23.148	0.091	0.091	0.000	0.000	0.000	0.000
26	C	40	ALA	0	-0.044	0.007	29.405	0.007	0.007	0.000	0.000	0.000	0.000
27	C	41	ALA	0	-0.017	-0.013	31.874	0.003	0.003	0.000	0.000	0.000	0.000
28	C	60	THR	0	0.039	0.024	20.495	0.009	0.009	0.000	0.000	0.000	0.000
29	C	61	CYS	0	-0.130	-0.069	21.992	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	62	ALA	0	0.023	0.002	19.438	-0.008	-0.008	0.000	0.000	0.000	0.000
31	C	63	LEU	0	0.045	0.009	18.969	-0.020	-0.020	0.000	0.000	0.000	0.000
32	C	64	ASP	-1	-0.730	-0.829	19.765	-0.103	-0.103	0.000	0.000	0.000	0.000
33	C	65	TYR	0	-0.002	-0.001	13.627	0.001	0.001	0.000	0.000	0.000	0.000
34	C	66	LEU	0	-0.099	-0.030	15.254	-0.044	-0.044	0.000	0.000	0.000	0.000
35	C	67	ILE	0	-0.053	-0.042	17.416	0.007	0.007	0.000	0.000	0.000	0.000
36	C	68	PRO	0	-0.008	0.006	15.434	0.005	0.005	0.000	0.000	0.000	0.000
37	C	69	PRO	0	0.021	0.018	12.802	0.024	0.024	0.000	0.000	0.000	0.000
38	C	70	PRO	0	0.010	0.000	16.135	-0.007	-0.007	0.000	0.000	0.000	0.000
39	C	71	MET	0	0.007	0.003	17.250	0.003	0.003	0.000	0.000	0.000	0.000
40	C	72	PRO	0	-0.036	-0.015	15.774	0.009	0.009	0.000	0.000	0.000	0.000
41	C	73	LYS	1	1.008	1.000	18.764	-0.057	-0.057	0.000	0.000	0.000	0.000
42	C	74	ASN	0	-0.005	0.005	18.552	-0.020	-0.020	0.000	0.000	0.000	0.000
43	C	75	GLN	0	-0.019	-0.015	19.019	-0.011	-0.011	0.000	0.000	0.000	0.000
44	C	76	GLN	0	0.046	0.014	15.394	-0.018	-0.018	0.000	0.000	0.000	0.000
45	C	77	TYR	0	0.031	0.004	11.965	0.019	0.019	0.000	0.000	0.000	0.000
46	C	78	ARG	1	0.905	0.954	15.376	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	79	ALA	0	0.042	0.020	16.525	0.005	0.005	0.000	0.000	0.000	0.000
48	C	80	PHE	0	0.003	0.006	16.148	0.000	0.000	0.000	0.000	0.000	0.000
49	C	81	GLY	0	-0.020	-0.013	20.331	-0.017	-0.017	0.000	0.000	0.000	0.000
50	C	82	SER	0	0.035	0.043	22.844	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:15:PRO)