FMO DATABASE

FMODB ID: 2J2GR

Calculation Name: 3FM7-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FM7

Chain ID: C

ChEMBL ID:

UniProt ID: Q24246

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	27
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-61688.615483
FMO2-HF: Nuclear repulsion	51173.615729
FMO2-HF: Total energy	-10514.999754
FMO2-MP2: Total energy	-10546.148281

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:109:ASN)

Summations of interaction energy for fragment #1(C:109:ASN)

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.
-3.142	-1.132	0.006	-1.098	-0.918	0.004

Interaction energy analysis for fragmet #1(C:109:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.027

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	111	SER	0	-0.035	-0.010	3.783	-4.011	-2.001	0.006	-1.098	-0.918	0.004
4	C	112	VAL	0	-0.012	-0.009	6.046	0.895	0.895	0.000	0.000	0.000	0.000
5	C	113	TYR	0	0.000	-0.006	9.513	-0.140	-0.140	0.000	0.000	0.000	0.000
6	C	114	ASN	0	0.017	0.004	11.591	0.019	0.019	0.000	0.000	0.000	0.000
7	C	115	VAL	0	-0.005	0.000	15.247	0.050	0.050	0.000	0.000	0.000	0.000
8	C	116	GLN	0	0.006	0.014	16.956	-0.025	-0.025	0.000	0.000	0.000	0.000
9	C	117	ALA	0	0.053	-0.003	19.753	0.031	0.031	0.000	0.000	0.000	0.000
10	C	118	THR	0	-0.083	-0.016	22.748	-0.003	-0.003	0.000	0.000	0.000	0.000
11	C	119	ASN	0	0.015	0.005	26.211	0.007	0.007	0.000	0.000	0.000	0.000
12	C	120	ILE	0	0.019	0.003	29.056	0.003	0.003	0.000	0.000	0.000	0.000
13	C	121	PRO	0	0.032	0.038	32.681	0.004	0.004	0.000	0.000	0.000	0.000
14	C	122	PRO	0	-0.007	-0.015	35.352	0.008	0.008	0.000	0.000	0.000	0.000
15	C	123	LYS	1	0.851	0.903	37.631	0.031	0.031	0.000	0.000	0.000	0.000
16	C	124	GLU	-1	-0.883	-0.933	41.599	-0.033	-0.033	0.000	0.000	0.000	0.000
17	C	125	THR	0	-0.009	0.011	45.002	-0.001	-0.001	0.000	0.000	0.000	0.000
18	C	126	LEU	0	0.030	0.011	46.935	0.000	0.000	0.000	0.000	0.000	0.000
19	C	127	VAL	0	0.012	0.012	49.570	0.003	0.003	0.000	0.000	0.000	0.000
20	C	128	TYR	0	-0.012	-0.015	53.311	-0.002	-0.002	0.000	0.000	0.000	0.000
21	C	129	THR	0	0.011	0.016	56.583	0.001	0.001	0.000	0.000	0.000	0.000
22	C	130	LYS	1	0.926	0.953	59.635	0.020	0.020	0.000	0.000	0.000	0.000
23	C	131	GLN	0	0.020	0.016	62.971	0.001	0.001	0.000	0.000	0.000	0.000
24	C	132	THR	0	-0.003	-0.007	66.628	0.000	0.000	0.000	0.000	0.000	0.000
25	C	133	GLN	0	0.028	0.012	69.692	0.000	0.000	0.000	0.000	0.000	0.000
26	C	134	THR	0	-0.008	0.010	73.475	0.000	0.000	0.000	0.000	0.000	0.000
27	C	135	THR	0	0.010	0.007	76.208	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:109:ASN)