FMO DATABASE

FMODB ID: 852QY

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	OptAll
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	-217379.270005
FMO2-HF: Nuclear repulsion	197300.214795
FMO2-HF: Total energy	-20079.05521
FMO2-MP2: Total energy	-20137.476517

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.
-0.043	1.898	0.016	-0.93	-1.026	0.002

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 : 0.048 / q_NPA : 0.010

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

Sort

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	3.473	-1.345	0.484	0.017	-0.925	-0.921	0.002
4	C	18	PRO	0	0.020	0.016	4.677	0.460	0.572	-0.001	-0.005	-0.105	0.000
5	C	19	PRO	0	0.051	0.011	6.784	0.048	0.048	0.000	0.000	0.000	0.000
6	C	20	TYR	0	0.005	-0.005	9.110	0.031	0.031	0.000	0.000	0.000	0.000
7	C	21	VAL	0	0.042	0.025	9.582	0.066	0.066	0.000	0.000	0.000	0.000
8	C	22	LYS	1	0.952	0.985	12.254	0.247	0.247	0.000	0.000	0.000	0.000
9	C	23	PHE	0	0.003	-0.004	15.139	0.050	0.050	0.000	0.000	0.000	0.000
10	C	24	PHE	0	0.004	0.016	13.577	0.030	0.030	0.000	0.000	0.000	0.000
11	C	25	THR	0	0.006	0.004	17.336	0.002	0.002	0.000	0.000	0.000	0.000
12	C	26	GLN	0	0.090	0.032	20.583	0.020	0.020	0.000	0.000	0.000	0.000
13	C	27	SER	0	0.088	0.056	23.338	0.014	0.014	0.000	0.000	0.000	0.000
14	C	28	ASN	0	-0.091	-0.045	20.441	0.039	0.039	0.000	0.000	0.000	0.000
15	C	29	LEU	0	0.026	0.010	19.200	0.009	0.009	0.000	0.000	0.000	0.000
16	C	30	GLU	-1	-0.897	-0.956	23.117	-0.159	-0.159	0.000	0.000	0.000	0.000
17	C	31	LYS	1	0.826	0.893	25.308	0.173	0.173	0.000	0.000	0.000	0.000
18	C	32	LEU	0	-0.038	0.003	21.121	0.011	0.011	0.000	0.000	0.000	0.000
19	C	33	PRO	0	0.005	-0.003	25.140	0.008	0.008	0.000	0.000	0.000	0.000
20	C	34	LYS	1	1.019	1.010	27.928	0.108	0.108	0.000	0.000	0.000	0.000
21	C	35	TYR	0	-0.089	-0.072	23.310	0.012	0.012	0.000	0.000	0.000	0.000
22	C	36	LYS	1	0.884	0.937	21.131	0.213	0.213	0.000	0.000	0.000	0.000
23	C	37	GLU	-1	-0.885	-0.938	27.336	-0.094	-0.094	0.000	0.000	0.000	0.000
24	C	38	LYS	1	0.938	0.971	30.812	0.084	0.084	0.000	0.000	0.000	0.000
25	C	39	LYS	1	0.853	0.925	23.674	0.110	0.110	0.000	0.000	0.000	0.000
26	C	40	ALA	0	-0.027	0.006	29.765	0.004	0.004	0.000	0.000	0.000	0.000
27	C	41	ALA	0	-0.022	-0.007	32.147	0.005	0.005	0.000	0.000	0.000	0.000
28	C	60	THR	0	0.025	0.008	20.882	0.008	0.008	0.000	0.000	0.000	0.000
29	C	61	CYS	0	-0.135	-0.065	22.103	0.001	0.001	0.000	0.000	0.000	0.000
30	C	62	ALA	0	0.045	0.004	19.546	-0.011	-0.011	0.000	0.000	0.000	0.000
31	C	63	LEU	0	0.024	0.000	19.160	-0.026	-0.026	0.000	0.000	0.000	0.000
32	C	64	ASP	-1	-0.707	-0.821	19.921	-0.122	-0.122	0.000	0.000	0.000	0.000
33	C	65	TYR	0	-0.022	-0.007	13.974	-0.005	-0.005	0.000	0.000	0.000	0.000
34	C	66	LEU	0	-0.024	0.006	15.427	-0.050	-0.050	0.000	0.000	0.000	0.000
35	C	67	ILE	0	-0.026	-0.032	17.669	0.014	0.014	0.000	0.000	0.000	0.000
36	C	68	PRO	0	0.007	0.011	15.760	-0.007	-0.007	0.000	0.000	0.000	0.000
37	C	69	PRO	0	0.018	0.020	13.326	0.027	0.027	0.000	0.000	0.000	0.000
38	C	70	PRO	0	0.007	-0.009	16.643	-0.003	-0.003	0.000	0.000	0.000	0.000
39	C	71	MET	0	0.014	0.013	17.606	0.001	0.001	0.000	0.000	0.000	0.000
40	C	72	PRO	0	-0.013	-0.005	15.325	0.014	0.014	0.000	0.000	0.000	0.000
41	C	73	LYS	1	0.984	0.984	18.549	-0.020	-0.020	0.000	0.000	0.000	0.000
42	C	74	ASN	0	-0.006	0.003	18.228	-0.013	-0.013	0.000	0.000	0.000	0.000
43	C	75	GLN	0	0.010	-0.006	18.173	-0.007	-0.007	0.000	0.000	0.000	0.000
44	C	76	GLN	0	0.025	0.016	14.874	-0.025	-0.025	0.000	0.000	0.000	0.000
45	C	77	TYR	0	0.039	0.011	11.973	0.023	0.023	0.000	0.000	0.000	0.000
46	C	78	ARG	1	0.868	0.937	15.276	0.021	0.021	0.000	0.000	0.000	0.000
47	C	79	ALA	0	0.015	-0.002	16.466	-0.002	-0.002	0.000	0.000	0.000	0.000
48	C	80	PHE	0	0.010	0.014	15.609	0.001	0.001	0.000	0.000	0.000	0.000
49	C	81	GLY	0	0.017	0.011	19.999	-0.017	-0.017	0.000	0.000	0.000	0.000
50	C	82	SER	0	0.022	0.034	22.660	0.009	0.009	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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