FMO DATABASE

FMODB ID: JM849

Calculation Name: 3T5X-B-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T5X

Chain ID: B

ChEMBL ID:

UniProt ID: Q5JVF3

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	32
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-109315.64568
FMO2-HF: Nuclear repulsion	95950.573804
FMO2-HF: Total energy	-13365.071876
FMO2-MP2: Total energy	-13403.619667

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(B:37:ACE )

Summations of interaction energy for fragment #1(B:37: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.
0.807	1.93	-0.006	-0.476	-0.639	-0.001

Interaction energy analysis for fragmet #1(B:37:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / 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	B	39	TRP	0	-0.023	-0.010	3.834	0.288	1.295	-0.006	-0.470	-0.530	-0.001
4	B	40	GLU	-1	-0.956	-0.967	5.113	0.284	0.400	0.000	-0.006	-0.109	0.000
5	B	41	ASP	-1	-0.887	-0.956	7.012	0.006	0.006	0.000	0.000	0.000	0.000
6	B	42	ASN	0	-0.067	-0.051	9.121	-0.055	-0.055	0.000	0.000	0.000	0.000
7	B	43	TRP	0	-0.018	0.012	10.649	-0.019	-0.019	0.000	0.000	0.000	0.000
8	B	44	ASP	-1	-0.975	-0.988	12.650	0.031	0.031	0.000	0.000	0.000	0.000
9	B	45	ASP	-1	-0.864	-0.888	15.009	0.181	0.181	0.000	0.000	0.000	0.000
10	B	46	ASP	-1	-0.931	-0.976	16.514	0.071	0.071	0.000	0.000	0.000	0.000
11	B	47	ASN	0	-0.186	-0.101	16.465	-0.019	-0.019	0.000	0.000	0.000	0.000
12	B	48	VAL	0	-0.011	-0.009	19.305	-0.013	-0.013	0.000	0.000	0.000	0.000
13	B	49	GLU	-1	-0.923	-0.980	16.828	0.099	0.099	0.000	0.000	0.000	0.000
14	B	50	ASP	-1	-0.789	-0.843	17.974	0.020	0.020	0.000	0.000	0.000	0.000
15	B	51	ASP	-1	-0.900	-0.973	19.894	-0.009	-0.009	0.000	0.000	0.000	0.000
16	B	52	PHE	0	0.013	0.010	21.394	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	53	SER	0	0.009	-0.047	20.931	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	54	ASN	0	-0.042	-0.024	23.776	0.003	0.003	0.000	0.000	0.000	0.000
19	B	55	GLN	0	-0.078	-0.032	25.336	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	56	LEU	0	0.028	0.021	26.323	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	57	ARG	1	0.887	0.950	25.352	-0.038	-0.038	0.000	0.000	0.000	0.000
22	B	58	ALA	0	0.002	-0.002	29.674	0.000	0.000	0.000	0.000	0.000	0.000
23	B	59	GLU	-1	-0.934	-0.969	31.577	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	60	LEU	0	0.008	-0.006	30.302	0.000	0.000	0.000	0.000	0.000	0.000
25	B	61	GLU	-1	-0.924	-0.959	33.859	0.018	0.018	0.000	0.000	0.000	0.000
26	B	62	LYS	1	0.844	0.934	35.424	0.000	0.000	0.000	0.000	0.000	0.000
27	B	63	HIS	0	-0.091	-0.048	36.926	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	64	GLY	0	-0.037	-0.005	38.740	0.000	0.000	0.000	0.000	0.000	0.000
29	B	65	TYR	0	-0.063	-0.026	35.227	0.002	0.002	0.000	0.000	0.000	0.000
30	B	66	LYS	1	0.982	0.981	34.378	-0.025	-0.025	0.000	0.000	0.000	0.000
31	B	67	MET	0	-0.021	0.001	31.729	0.001	0.001	0.000	0.000	0.000	0.000
32	B	68	NME	0	0.014	0.007	33.877	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:37:ACE )