FMO DATABASE

FMODB ID: 6N65Z

Calculation Name: 3FBN-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FBN

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	48
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-205814.167564
FMO2-HF: Nuclear repulsion	186346.134038
FMO2-HF: Total energy	-19468.033526
FMO2-MP2: Total energy	-19524.451962

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:16:THR)

Summations of interaction energy for fragment #1(C:16:THR)

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.
0.776	2.304	-0.025	-0.67	-0.832	0.003

Interaction energy analysis for fragmet #1(C:16:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.007

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	18	PRO	0	0.006	-0.003	3.576	1.912	3.440	-0.025	-0.670	-0.832	0.003
4	C	19	SER	0	0.082	0.037	6.073	0.432	0.432	0.000	0.000	0.000	0.000
5	C	20	TYR	0	0.000	-0.013	7.868	-0.041	-0.041	0.000	0.000	0.000	0.000
6	C	21	VAL	0	0.043	0.019	6.866	-0.123	-0.123	0.000	0.000	0.000	0.000
7	C	22	LYS	1	0.967	0.994	9.688	-1.061	-1.061	0.000	0.000	0.000	0.000
8	C	23	PHE	0	-0.023	-0.015	11.443	-0.048	-0.048	0.000	0.000	0.000	0.000
9	C	24	PHE	0	-0.021	-0.001	12.656	-0.089	-0.089	0.000	0.000	0.000	0.000
10	C	25	THR	0	0.015	0.012	14.869	-0.038	-0.038	0.000	0.000	0.000	0.000
11	C	26	GLN	0	0.101	0.025	17.119	-0.036	-0.036	0.000	0.000	0.000	0.000
12	C	27	SER	0	0.031	0.023	20.266	-0.024	-0.024	0.000	0.000	0.000	0.000
13	C	28	ASN	0	-0.025	-0.031	18.270	-0.034	-0.034	0.000	0.000	0.000	0.000
14	C	29	LEU	0	0.004	0.008	17.913	-0.022	-0.022	0.000	0.000	0.000	0.000
15	C	30	GLU	-1	-0.898	-0.945	21.630	0.089	0.089	0.000	0.000	0.000	0.000
16	C	31	LYS	1	0.875	0.940	23.774	-0.214	-0.214	0.000	0.000	0.000	0.000
17	C	32	LEU	0	-0.045	-0.007	21.299	-0.007	-0.007	0.000	0.000	0.000	0.000
18	C	33	PRO	0	0.007	0.001	24.839	-0.010	-0.010	0.000	0.000	0.000	0.000
19	C	34	LYS	1	1.030	1.007	28.013	-0.076	-0.076	0.000	0.000	0.000	0.000
20	C	35	TYR	0	-0.072	-0.067	24.716	-0.002	-0.002	0.000	0.000	0.000	0.000
21	C	36	LYS	1	0.942	0.960	23.617	0.006	0.006	0.000	0.000	0.000	0.000
22	C	37	GLU	-1	-0.889	-0.931	28.287	0.022	0.022	0.000	0.000	0.000	0.000
23	C	38	LYS	1	0.929	0.968	30.983	-0.090	-0.090	0.000	0.000	0.000	0.000
24	C	39	LYS	1	0.862	0.928	25.211	-0.055	-0.055	0.000	0.000	0.000	0.000
25	C	40	ALA	0	-0.044	0.011	31.017	-0.004	-0.004	0.000	0.000	0.000	0.000
26	C	41	ALA	0	-0.018	-0.019	33.769	-0.002	-0.002	0.000	0.000	0.000	0.000
27	C	60	THR	0	-0.001	-0.003	22.181	0.007	0.007	0.000	0.000	0.000	0.000
28	C	61	CYS	0	-0.022	-0.014	21.675	0.010	0.010	0.000	0.000	0.000	0.000
29	C	62	ALA	0	0.028	0.016	18.587	-0.005	-0.005	0.000	0.000	0.000	0.000
30	C	63	LEU	0	0.044	0.008	18.599	0.000	0.000	0.000	0.000	0.000	0.000
31	C	64	ASP	-1	-0.781	-0.861	20.443	0.085	0.085	0.000	0.000	0.000	0.000
32	C	65	TYR	0	-0.015	-0.010	14.661	-0.007	-0.007	0.000	0.000	0.000	0.000
33	C	66	LEU	0	-0.091	-0.033	16.224	-0.025	-0.025	0.000	0.000	0.000	0.000
34	C	67	ILE	0	-0.047	-0.032	18.223	-0.031	-0.031	0.000	0.000	0.000	0.000
35	C	68	PRO	0	-0.024	-0.004	18.723	0.004	0.004	0.000	0.000	0.000	0.000
36	C	69	PRO	0	0.028	0.025	16.980	0.023	0.023	0.000	0.000	0.000	0.000
37	C	70	PRO	0	0.024	0.011	20.172	-0.020	-0.020	0.000	0.000	0.000	0.000
38	C	71	MET	0	-0.017	-0.022	21.730	-0.027	-0.027	0.000	0.000	0.000	0.000
39	C	72	PRO	0	-0.011	-0.003	20.609	0.024	0.024	0.000	0.000	0.000	0.000
40	C	73	LYS	1	0.995	0.995	23.311	0.063	0.063	0.000	0.000	0.000	0.000
41	C	74	ASN	0	-0.006	0.011	23.538	0.017	0.017	0.000	0.000	0.000	0.000
42	C	75	GLN	0	-0.001	-0.009	24.810	-0.027	-0.027	0.000	0.000	0.000	0.000
43	C	76	GLN	0	0.017	0.000	21.368	0.026	0.026	0.000	0.000	0.000	0.000
44	C	77	TYR	0	0.011	-0.001	18.077	-0.031	-0.031	0.000	0.000	0.000	0.000
45	C	78	ARG	1	0.930	0.974	21.768	0.179	0.179	0.000	0.000	0.000	0.000
46	C	79	ALA	0	0.064	0.039	22.943	0.010	0.010	0.000	0.000	0.000	0.000
47	C	80	PHE	0	0.006	-0.001	23.055	0.012	0.012	0.000	0.000	0.000	0.000
48	C	81	GLY	0	-0.003	0.010	26.876	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:16:THR)