FMO DATABASE

FMODB ID: V5RY1

Calculation Name: 3FBN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FBN

Chain ID: A

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	54
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-248542.993496
FMO2-HF: Nuclear repulsion	226477.521732
FMO2-HF: Total energy	-22065.471764
FMO2-MP2: Total energy	-22129.655269

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(A:16:THR)

Summations of interaction energy for fragment #1(A: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.
-0.944	1.93	0.052	-1.541	-1.384	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.015

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	A	18	PRO	0	0.037	0.012	3.243	-1.177	1.697	0.052	-1.541	-1.384	0.004
4	A	19	SER	0	0.036	0.013	5.938	-0.057	-0.057	0.000	0.000	0.000	0.000
5	A	20	TYR	0	0.026	0.005	6.825	0.009	0.009	0.000	0.000	0.000	0.000
6	A	21	VAL	0	0.030	0.014	7.486	0.070	0.070	0.000	0.000	0.000	0.000
7	A	22	LYS	1	0.936	0.981	9.246	-0.186	-0.186	0.000	0.000	0.000	0.000
8	A	23	PHE	0	0.019	0.004	10.871	0.071	0.071	0.000	0.000	0.000	0.000
9	A	24	PHE	0	-0.005	0.015	12.563	0.019	0.019	0.000	0.000	0.000	0.000
10	A	25	THR	0	-0.009	-0.010	14.949	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	26	GLN	0	0.076	0.029	17.077	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	27	SER	0	0.055	0.038	20.410	0.006	0.006	0.000	0.000	0.000	0.000
13	A	28	ASN	0	-0.071	-0.043	17.470	0.028	0.028	0.000	0.000	0.000	0.000
14	A	29	LEU	0	0.031	0.016	18.209	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	30	GLU	-1	-0.904	-0.965	21.669	-0.088	-0.088	0.000	0.000	0.000	0.000
16	A	31	LYS	1	0.853	0.921	22.236	0.057	0.057	0.000	0.000	0.000	0.000
17	A	32	LEU	0	-0.036	-0.002	21.035	0.005	0.005	0.000	0.000	0.000	0.000
18	A	33	PRO	0	-0.004	-0.002	24.611	0.001	0.001	0.000	0.000	0.000	0.000
19	A	34	LYS	1	1.046	1.019	28.020	0.061	0.061	0.000	0.000	0.000	0.000
20	A	35	TYR	0	-0.089	-0.064	23.501	0.011	0.011	0.000	0.000	0.000	0.000
21	A	36	LYS	1	0.894	0.946	22.102	0.196	0.196	0.000	0.000	0.000	0.000
22	A	37	GLU	-1	-0.912	-0.954	27.885	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	38	LYS	1	0.927	0.961	30.008	0.036	0.036	0.000	0.000	0.000	0.000
24	A	39	LYS	1	0.785	0.872	24.244	0.080	0.080	0.000	0.000	0.000	0.000
25	A	40	ALA	0	-0.021	0.007	29.864	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	41	ALA	0	-0.045	-0.009	32.578	0.004	0.004	0.000	0.000	0.000	0.000
27	A	57	GLU	-1	-1.001	-1.014	17.885	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	58	GLU	-1	-0.846	-0.927	21.828	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	59	ILE	0	-0.037	-0.006	17.629	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	60	THR	0	-0.044	-0.020	20.937	0.021	0.021	0.000	0.000	0.000	0.000
31	A	61	CYS	0	-0.058	-0.020	21.178	0.012	0.012	0.000	0.000	0.000	0.000
32	A	62	ALA	0	0.019	-0.011	17.481	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	63	LEU	0	0.025	-0.005	17.615	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	64	ASP	-1	-0.687	-0.797	19.806	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	65	TYR	0	0.003	0.001	14.488	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	66	LEU	0	-0.049	-0.008	15.873	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	67	ILE	0	-0.004	-0.023	18.294	0.007	0.007	0.000	0.000	0.000	0.000
38	A	68	PRO	0	-0.009	0.003	18.728	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	69	PRO	0	0.036	0.030	17.098	0.031	0.031	0.000	0.000	0.000	0.000
40	A	70	PRO	0	0.006	0.006	19.997	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	71	MET	0	0.018	-0.002	22.522	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	72	PRO	0	-0.003	0.006	21.272	0.025	0.025	0.000	0.000	0.000	0.000
43	A	73	LYS	1	0.957	0.972	24.344	0.101	0.101	0.000	0.000	0.000	0.000
44	A	74	ASN	0	0.012	0.007	23.789	0.001	0.001	0.000	0.000	0.000	0.000
45	A	75	GLN	0	0.063	0.012	25.624	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	76	GLN	0	0.036	0.027	23.878	0.000	0.000	0.000	0.000	0.000	0.000
47	A	77	TYR	0	0.009	0.007	18.612	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	78	ARG	1	0.863	0.942	21.954	0.147	0.147	0.000	0.000	0.000	0.000
49	A	79	ALA	0	0.015	0.006	22.278	0.006	0.006	0.000	0.000	0.000	0.000
50	A	80	PHE	0	0.002	-0.001	21.766	0.016	0.016	0.000	0.000	0.000	0.000
51	A	81	GLY	0	0.037	0.014	25.113	0.020	0.020	0.000	0.000	0.000	0.000
52	A	82	SER	0	-0.083	-0.038	22.889	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	83	ILE	0	0.014	0.008	19.815	0.024	0.024	0.000	0.000	0.000	0.000
54	A	84	TRP	0	0.036	0.029	20.687	-0.032	-0.032	0.000	0.000	0.000	0.000

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