FMO DATABASE

FMODB ID: YYG92

Calculation Name: 4C31-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C31

Chain ID: A

ChEMBL ID:

UniProt ID: P20676

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	OptHSide
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	31
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-118009.377029
FMO2-HF: Nuclear repulsion	104185.590675
FMO2-HF: Total energy	-13823.786354
FMO2-MP2: Total energy	-13863.139404

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(A:756:SER)

Summations of interaction energy for fragment #1(A:756:SER)

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.
-23.177	-22.866	13.56	-7.739	-6.132	-0.054

Interaction energy analysis for fragmet #1(A:756:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.008

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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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	A	758	LYS	1	0.791	0.874	3.022	-3.361	-0.284	0.099	-1.523	-1.653	0.008
4	A	759	ASP	-1	-0.781	-0.890	1.776	-21.187	-24.282	13.462	-6.096	-4.271	-0.062
5	A	760	PHE	0	-0.022	-0.010	4.295	1.558	1.887	-0.001	-0.120	-0.208	0.000
6	A	761	ILE	0	0.023	0.002	6.166	0.614	0.614	0.000	0.000	0.000	0.000
7	A	762	ASP	-1	-0.787	-0.845	7.398	-1.590	-1.590	0.000	0.000	0.000	0.000
8	A	763	THR	0	-0.001	-0.005	8.162	0.369	0.369	0.000	0.000	0.000	0.000
9	A	764	MET	0	0.000	0.011	10.248	0.322	0.322	0.000	0.000	0.000	0.000
10	A	765	THR	0	-0.041	-0.032	11.811	0.216	0.216	0.000	0.000	0.000	0.000
11	A	766	ARG	1	0.850	0.909	13.334	0.641	0.641	0.000	0.000	0.000	0.000
12	A	767	GLU	-1	-0.879	-0.939	14.213	-0.671	-0.671	0.000	0.000	0.000	0.000
13	A	768	LEU	0	-0.016	-0.008	15.957	0.085	0.085	0.000	0.000	0.000	0.000
14	A	769	TYR	0	-0.067	-0.028	17.719	0.049	0.049	0.000	0.000	0.000	0.000
15	A	770	ASP	-1	-0.791	-0.901	18.955	-0.457	-0.457	0.000	0.000	0.000	0.000
16	A	771	ALA	0	-0.016	0.005	20.551	0.038	0.038	0.000	0.000	0.000	0.000
17	A	772	PHE	0	-0.017	-0.013	21.102	0.033	0.033	0.000	0.000	0.000	0.000
18	A	773	LEU	0	-0.001	-0.001	23.429	0.025	0.025	0.000	0.000	0.000	0.000
19	A	774	HIS	0	-0.041	-0.014	24.747	0.021	0.021	0.000	0.000	0.000	0.000
20	A	775	GLU	-1	-0.817	-0.902	26.452	-0.100	-0.100	0.000	0.000	0.000	0.000
21	A	776	ARG	1	0.875	0.915	28.235	0.128	0.128	0.000	0.000	0.000	0.000
22	A	777	LEU	0	-0.011	-0.006	28.274	0.011	0.011	0.000	0.000	0.000	0.000
23	A	778	TYR	0	-0.001	0.005	30.805	0.011	0.011	0.000	0.000	0.000	0.000
24	A	779	LEU	0	-0.023	-0.020	32.208	0.010	0.010	0.000	0.000	0.000	0.000
25	A	780	ILE	0	0.018	0.020	33.230	0.008	0.008	0.000	0.000	0.000	0.000
26	A	781	TYR	0	-0.013	-0.011	35.331	0.008	0.008	0.000	0.000	0.000	0.000
27	A	782	MET	0	-0.056	-0.043	36.411	0.007	0.007	0.000	0.000	0.000	0.000
28	A	783	ASP	-1	-0.946	-0.963	38.439	-0.070	-0.070	0.000	0.000	0.000	0.000
29	A	784	SER	0	-0.039	-0.008	39.840	0.002	0.002	0.000	0.000	0.000	0.000
30	A	785	ARG	1	0.835	0.918	40.973	0.099	0.099	0.000	0.000	0.000	0.000
31	A	786	ALA	0	-0.019	0.012	43.403	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:756:SER)