FMO DATABASE

FMODB ID: MV3ZZ

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	OptH
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	-62012.446733
FMO2-HF: Nuclear repulsion	51498.307965
FMO2-HF: Total energy	-10514.138768
FMO2-MP2: Total energy	-10545.422407

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.
-0.554	0.652	-0.016	-0.445	-0.744	0.001

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 : 0.022 / q_NPA : -0.010

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	0.004	-0.006	3.733	-0.790	0.416	-0.016	-0.445	-0.744	0.001
4	C	112	VAL	0	-0.005	0.004	6.438	0.230	0.230	0.000	0.000	0.000	0.000
5	C	113	TYR	0	0.034	0.026	9.732	-0.023	-0.023	0.000	0.000	0.000	0.000
6	C	114	ASN	0	0.066	0.014	11.945	0.013	0.013	0.000	0.000	0.000	0.000
7	C	115	VAL	0	-0.044	-0.005	15.589	0.022	0.022	0.000	0.000	0.000	0.000
8	C	116	GLN	0	-0.033	-0.042	17.595	-0.005	-0.005	0.000	0.000	0.000	0.000
9	C	117	ALA	0	0.042	0.014	20.413	0.013	0.013	0.000	0.000	0.000	0.000
10	C	118	THR	0	-0.102	-0.027	22.830	-0.004	-0.004	0.000	0.000	0.000	0.000
11	C	119	ASN	0	0.026	0.000	26.271	-0.002	-0.002	0.000	0.000	0.000	0.000
12	C	120	ILE	0	-0.001	0.008	29.262	0.001	0.001	0.000	0.000	0.000	0.000
13	C	121	PRO	0	0.041	0.038	32.910	0.000	0.000	0.000	0.000	0.000	0.000
14	C	122	PRO	0	0.014	0.000	35.574	0.004	0.004	0.000	0.000	0.000	0.000
15	C	123	LYS	1	0.877	0.912	37.786	-0.012	-0.012	0.000	0.000	0.000	0.000
16	C	124	GLU	-1	-0.917	-0.948	42.001	0.004	0.004	0.000	0.000	0.000	0.000
17	C	125	THR	0	-0.014	0.006	45.404	0.000	0.000	0.000	0.000	0.000	0.000
18	C	126	LEU	0	0.002	-0.003	47.209	-0.001	-0.001	0.000	0.000	0.000	0.000
19	C	127	VAL	0	0.056	0.027	49.706	0.001	0.001	0.000	0.000	0.000	0.000
20	C	128	TYR	0	-0.049	-0.024	53.398	-0.001	-0.001	0.000	0.000	0.000	0.000
21	C	129	THR	0	0.025	0.010	56.681	0.000	0.000	0.000	0.000	0.000	0.000
22	C	130	LYS	1	0.940	0.969	59.950	-0.004	-0.004	0.000	0.000	0.000	0.000
23	C	131	GLN	0	0.013	0.017	63.174	0.000	0.000	0.000	0.000	0.000	0.000
24	C	132	THR	0	-0.053	-0.031	66.778	0.000	0.000	0.000	0.000	0.000	0.000
25	C	133	GLN	0	0.081	0.026	69.746	0.000	0.000	0.000	0.000	0.000	0.000
26	C	134	THR	0	-0.018	0.009	73.482	0.000	0.000	0.000	0.000	0.000	0.000
27	C	135	THR	0	0.007	0.010	76.267	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)