FMO DATABASE

FMODB ID: 1749Z

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	OptH
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	-216828.228188
FMO2-HF: Nuclear repulsion	196749.64962
FMO2-HF: Total energy	-20078.578568
FMO2-MP2: Total energy	-20137.037225

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.
-1.041	1.182	0.015	-1.07	-1.168	0.003

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 : 0.014 / q_NPA : 0.005

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	17	PRO	0	0.024	0.004	3.445	-2.322	-0.221	0.016	-1.064	-1.053	0.003
4	C	18	PRO	0	0.033	0.015	4.757	0.495	0.617	-0.001	-0.006	-0.115	0.000
5	C	19	PRO	0	0.078	0.026	6.420	0.055	0.055	0.000	0.000	0.000	0.000
6	C	20	TYR	0	-0.001	-0.017	8.725	0.023	0.023	0.000	0.000	0.000	0.000
7	C	21	VAL	0	0.029	0.034	9.312	0.068	0.068	0.000	0.000	0.000	0.000
8	C	22	LYS	1	0.973	0.989	12.026	0.241	0.241	0.000	0.000	0.000	0.000
9	C	23	PHE	0	-0.028	-0.014	14.708	0.052	0.052	0.000	0.000	0.000	0.000
10	C	24	PHE	0	0.005	0.010	13.512	0.036	0.036	0.000	0.000	0.000	0.000
11	C	25	THR	0	0.017	0.021	17.183	-0.004	-0.004	0.000	0.000	0.000	0.000
12	C	26	GLN	0	0.101	0.029	20.532	0.025	0.025	0.000	0.000	0.000	0.000
13	C	27	SER	0	0.054	0.033	23.485	0.020	0.020	0.000	0.000	0.000	0.000
14	C	28	ASN	0	-0.066	-0.057	20.116	0.033	0.033	0.000	0.000	0.000	0.000
15	C	29	LEU	0	0.011	0.000	19.724	0.010	0.010	0.000	0.000	0.000	0.000
16	C	30	GLU	-1	-0.909	-0.943	22.908	-0.153	-0.153	0.000	0.000	0.000	0.000
17	C	31	LYS	1	0.853	0.924	25.713	0.152	0.152	0.000	0.000	0.000	0.000
18	C	32	LEU	0	-0.007	0.006	21.734	0.012	0.012	0.000	0.000	0.000	0.000
19	C	33	PRO	0	0.000	-0.003	25.183	0.011	0.011	0.000	0.000	0.000	0.000
20	C	34	LYS	1	1.033	1.009	27.864	0.104	0.104	0.000	0.000	0.000	0.000
21	C	35	TYR	0	-0.089	-0.076	23.822	0.012	0.012	0.000	0.000	0.000	0.000
22	C	36	LYS	1	0.931	0.955	22.677	0.193	0.193	0.000	0.000	0.000	0.000
23	C	37	GLU	-1	-0.897	-0.938	27.260	-0.088	-0.088	0.000	0.000	0.000	0.000
24	C	38	LYS	1	0.954	0.982	30.655	0.077	0.077	0.000	0.000	0.000	0.000
25	C	39	LYS	1	0.894	0.952	23.024	0.105	0.105	0.000	0.000	0.000	0.000
26	C	40	ALA	0	-0.052	0.004	29.416	0.007	0.007	0.000	0.000	0.000	0.000
27	C	41	ALA	0	-0.017	-0.013	31.881	0.004	0.004	0.000	0.000	0.000	0.000
28	C	60	THR	0	0.009	0.016	20.562	0.008	0.008	0.000	0.000	0.000	0.000
29	C	61	CYS	0	-0.079	-0.036	22.027	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	62	ALA	0	0.013	-0.003	19.467	-0.010	-0.010	0.000	0.000	0.000	0.000
31	C	63	LEU	0	0.041	0.004	18.983	-0.021	-0.021	0.000	0.000	0.000	0.000
32	C	64	ASP	-1	-0.746	-0.850	19.694	-0.117	-0.117	0.000	0.000	0.000	0.000
33	C	65	TYR	0	-0.014	-0.010	13.601	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	66	LEU	0	-0.103	-0.038	15.243	-0.048	-0.048	0.000	0.000	0.000	0.000
35	C	67	ILE	0	-0.057	-0.037	17.407	0.009	0.009	0.000	0.000	0.000	0.000
36	C	68	PRO	0	-0.014	0.003	15.423	0.003	0.003	0.000	0.000	0.000	0.000
37	C	69	PRO	0	0.016	0.013	12.827	0.029	0.029	0.000	0.000	0.000	0.000
38	C	70	PRO	0	0.015	0.004	16.157	-0.009	-0.009	0.000	0.000	0.000	0.000
39	C	71	MET	0	0.010	0.003	17.286	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	72	PRO	0	-0.029	-0.009	15.980	0.011	0.011	0.000	0.000	0.000	0.000
41	C	73	LYS	1	1.000	0.993	18.754	-0.050	-0.050	0.000	0.000	0.000	0.000
42	C	74	ASN	0	0.006	0.010	18.619	-0.019	-0.019	0.000	0.000	0.000	0.000
43	C	75	GLN	0	-0.009	-0.009	19.051	-0.013	-0.013	0.000	0.000	0.000	0.000
44	C	76	GLN	0	0.038	0.009	16.159	-0.010	-0.010	0.000	0.000	0.000	0.000
45	C	77	TYR	0	0.026	0.003	11.807	0.017	0.017	0.000	0.000	0.000	0.000
46	C	78	ARG	1	0.906	0.964	15.383	0.016	0.016	0.000	0.000	0.000	0.000
47	C	79	ALA	0	0.038	0.017	16.528	0.007	0.007	0.000	0.000	0.000	0.000
48	C	80	PHE	0	0.006	0.009	16.443	0.001	0.001	0.000	0.000	0.000	0.000
49	C	81	GLY	0	-0.026	-0.020	20.248	-0.017	-0.017	0.000	0.000	0.000	0.000
50	C	82	SER	0	0.034	0.037	22.754	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)