FMO DATABASE

FMODB ID: 7GVMK

Calculation Name: 3T5X-B-Xray372

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: 2023-06-19

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	30
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-107114.350826
FMO2-HF: Nuclear repulsion	93919.916479
FMO2-HF: Total energy	-13194.434347
FMO2-MP2: Total energy	-13232.442996

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:38:VAL)

Summations of interaction energy for fragment #1(B:38:VAL)

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.
-1.644	0.341	-0.019	-0.978	-0.987	-0.001

Interaction energy analysis for fragmet #1(B:38:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.048

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	40	GLU	-1	-0.871	-0.917	3.868	-1.099	0.886	-0.019	-0.978	-0.987	-0.001
4	B	41	ASP	-1	-0.912	-0.954	6.513	0.005	0.005	0.000	0.000	0.000	0.000
5	B	42	ASN	0	-0.089	-0.067	8.371	0.093	0.093	0.000	0.000	0.000	0.000
6	B	43	TRP	0	-0.049	-0.016	9.674	0.015	0.015	0.000	0.000	0.000	0.000
7	B	44	ASP	-1	-0.963	-0.974	12.711	-0.188	-0.188	0.000	0.000	0.000	0.000
8	B	45	ASP	-1	-0.883	-0.927	15.386	-0.072	-0.072	0.000	0.000	0.000	0.000
9	B	46	ASP	-1	-0.958	-0.985	17.306	-0.076	-0.076	0.000	0.000	0.000	0.000
10	B	47	ASN	0	-0.137	-0.065	17.469	0.019	0.019	0.000	0.000	0.000	0.000
11	B	48	VAL	0	0.013	-0.002	20.001	-0.014	-0.014	0.000	0.000	0.000	0.000
12	B	49	GLU	-1	-0.913	-0.960	18.196	-0.188	-0.188	0.000	0.000	0.000	0.000
13	B	50	ASP	-1	-0.751	-0.835	18.591	-0.238	-0.238	0.000	0.000	0.000	0.000
14	B	51	ASP	-1	-0.880	-0.949	20.486	-0.178	-0.178	0.000	0.000	0.000	0.000
15	B	52	PHE	0	0.014	0.018	21.333	0.020	0.020	0.000	0.000	0.000	0.000
16	B	53	SER	0	0.023	-0.025	21.313	0.025	0.025	0.000	0.000	0.000	0.000
17	B	54	ASN	0	-0.098	-0.049	23.935	0.031	0.031	0.000	0.000	0.000	0.000
18	B	55	GLN	0	-0.083	-0.050	25.609	0.019	0.019	0.000	0.000	0.000	0.000
19	B	56	LEU	0	0.017	0.017	25.737	0.013	0.013	0.000	0.000	0.000	0.000
20	B	57	ARG	1	0.851	0.917	25.230	0.131	0.131	0.000	0.000	0.000	0.000
21	B	58	ALA	0	0.008	0.001	29.812	0.010	0.010	0.000	0.000	0.000	0.000
22	B	59	GLU	-1	-0.811	-0.890	31.371	-0.095	-0.095	0.000	0.000	0.000	0.000
23	B	60	LEU	0	-0.001	0.000	30.120	0.008	0.008	0.000	0.000	0.000	0.000
24	B	61	GLU	-1	-0.818	-0.890	33.753	-0.064	-0.064	0.000	0.000	0.000	0.000
25	B	62	LYS	1	0.740	0.855	34.975	0.102	0.102	0.000	0.000	0.000	0.000
26	B	63	HIS	0	-0.095	-0.050	36.120	0.007	0.007	0.000	0.000	0.000	0.000
27	B	64	GLY	0	-0.029	-0.009	38.785	0.003	0.003	0.000	0.000	0.000	0.000
28	B	65	TYR	0	-0.073	-0.028	35.176	0.004	0.004	0.000	0.000	0.000	0.000
29	B	66	LYS	1	0.842	0.898	34.450	0.060	0.060	0.000	0.000	0.000	0.000
30	B	67	MET	0	0.002	0.008	32.209	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:38:VAL)