FMO DATABASE

FMODB ID: 3N2KL

Calculation Name: 3T5V-F-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T5V

Chain ID: F

ChEMBL ID:

UniProt ID: P46674

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	50
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-180538.503482
FMO2-HF: Nuclear repulsion	159858.252637
FMO2-HF: Total energy	-20680.250845
FMO2-MP2: Total energy	-20741.112031

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(F:29:ACE )

Summations of interaction energy for fragment #1(F:29:ACE )

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.
-1.928	-0.51	0.045	-0.596	-0.865	-0.002

Interaction energy analysis for fragmet #1(F:29:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.043

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	F	31	GLU	-1	-0.952	-0.977	3.859	0.600	1.668	-0.004	-0.454	-0.609	-0.001
4	F	32	ASP	-1	-0.978	-0.990	3.114	-0.631	-0.347	0.049	-0.129	-0.204	-0.001
5	F	33	ASP	-1	-0.898	-0.937	4.681	-1.735	-1.669	0.000	-0.013	-0.052	0.000
6	F	34	GLU	-1	-1.098	-1.034	6.599	-0.134	-0.134	0.000	0.000	0.000	0.000
7	F	35	PHE	0	-0.087	-0.048	9.341	0.133	0.133	0.000	0.000	0.000	0.000
8	F	36	GLU	-1	-0.913	-0.953	11.611	0.079	0.079	0.000	0.000	0.000	0.000
9	F	37	ASP	-1	-0.938	-0.960	13.670	-0.095	-0.095	0.000	0.000	0.000	0.000
10	F	38	PHE	0	-0.053	-0.033	17.342	0.020	0.020	0.000	0.000	0.000	0.000
11	F	39	PRO	0	-0.019	-0.026	20.062	0.008	0.008	0.000	0.000	0.000	0.000
12	F	40	NME	0	-0.054	-0.009	23.540	0.005	0.005	0.000	0.000	0.000	0.000
13	F	52	ACE	0	0.016	-0.004	32.231	-0.001	-0.001	0.000	0.000	0.000	0.000
14	F	53	ALA	0	-0.045	-0.029	32.492	0.003	0.003	0.000	0.000	0.000	0.000
15	F	54	VAL	0	0.006	0.007	28.918	0.004	0.004	0.000	0.000	0.000	0.000
16	F	55	THR	0	-0.020	-0.005	30.967	-0.004	-0.004	0.000	0.000	0.000	0.000
17	F	56	GLN	0	0.045	0.002	29.371	-0.002	-0.002	0.000	0.000	0.000	0.000
18	F	57	THR	0	-0.048	-0.037	27.023	-0.001	-0.001	0.000	0.000	0.000	0.000
19	F	58	ASN	0	0.006	0.019	27.459	-0.008	-0.008	0.000	0.000	0.000	0.000
20	F	59	ILE	0	0.002	-0.001	21.817	0.006	0.006	0.000	0.000	0.000	0.000
21	F	60	TRP	0	-0.041	-0.005	20.823	-0.004	-0.004	0.000	0.000	0.000	0.000
22	F	61	GLU	-1	-0.923	-0.958	26.561	-0.027	-0.027	0.000	0.000	0.000	0.000
23	F	62	GLU	-1	-0.974	-1.001	28.736	-0.045	-0.045	0.000	0.000	0.000	0.000
24	F	63	ASN	0	0.015	-0.006	31.680	0.003	0.003	0.000	0.000	0.000	0.000
25	F	64	TRP	0	-0.004	0.002	27.598	-0.002	-0.002	0.000	0.000	0.000	0.000
26	F	65	ASP	-1	-0.977	-0.997	31.121	-0.041	-0.041	0.000	0.000	0.000	0.000
27	F	66	ASP	-1	-0.974	-0.962	33.766	-0.027	-0.027	0.000	0.000	0.000	0.000
28	F	67	VAL	0	-0.119	-0.041	33.599	0.004	0.004	0.000	0.000	0.000	0.000
29	F	68	GLU	-1	-0.867	-0.944	33.885	-0.026	-0.026	0.000	0.000	0.000	0.000
30	F	69	VAL	0	-0.099	-0.049	33.417	0.003	0.003	0.000	0.000	0.000	0.000
31	F	70	ASP	-1	-0.977	-0.991	35.403	-0.002	-0.002	0.000	0.000	0.000	0.000
32	F	71	ASP	-1	-0.833	-0.943	32.240	-0.007	-0.007	0.000	0.000	0.000	0.000
33	F	72	ASP	-1	-0.912	-0.942	33.662	0.006	0.006	0.000	0.000	0.000	0.000
34	F	73	PHE	0	0.041	0.028	31.613	-0.002	-0.002	0.000	0.000	0.000	0.000
35	F	74	THR	0	0.029	0.002	33.869	-0.002	-0.002	0.000	0.000	0.000	0.000
36	F	75	ASN	0	-0.014	-0.010	36.143	-0.002	-0.002	0.000	0.000	0.000	0.000
37	F	76	GLU	-1	-0.978	-0.986	35.286	-0.001	-0.001	0.000	0.000	0.000	0.000
38	F	77	LEU	0	-0.025	-0.007	34.588	-0.001	-0.001	0.000	0.000	0.000	0.000
39	F	78	LYS	1	0.940	0.969	38.582	0.012	0.012	0.000	0.000	0.000	0.000
40	F	79	ALA	0	0.010	0.010	41.565	0.000	0.000	0.000	0.000	0.000	0.000
41	F	80	GLU	-1	-0.931	-0.972	40.521	-0.009	-0.009	0.000	0.000	0.000	0.000
42	F	81	LEU	0	-0.031	-0.017	41.660	0.000	0.000	0.000	0.000	0.000	0.000
43	F	82	ASP	-1	-0.945	-0.974	44.329	-0.008	-0.008	0.000	0.000	0.000	0.000
44	F	83	ARG	1	0.808	0.908	42.063	0.005	0.005	0.000	0.000	0.000	0.000
45	F	84	TYR	0	0.085	0.050	45.623	0.000	0.000	0.000	0.000	0.000	0.000
46	F	85	LYS	1	0.945	0.963	47.618	0.011	0.011	0.000	0.000	0.000	0.000
47	F	86	ARG	1	0.911	0.948	48.791	0.006	0.006	0.000	0.000	0.000	0.000
48	F	87	GLU	-1	-1.023	-1.007	48.720	-0.009	-0.009	0.000	0.000	0.000	0.000
49	F	88	ASN	0	-0.107	-0.056	49.413	0.000	0.000	0.000	0.000	0.000	0.000
50	F	89	GLN	-1	-0.991	-0.967	53.055	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:29:ACE )