FMO DATABASE

FMODB ID: JL2Y9

Calculation Name: 3S90-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3S90

Chain ID: C

ChEMBL ID:

UniProt ID: P26039

Base Structure: X-ray

Registration Date: 2023-06-22

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	-77088.386354
FMO2-HF: Nuclear repulsion	67121.216031
FMO2-HF: Total energy	-9967.170322
FMO2-MP2: Total energy	-9997.008173

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:1520:THR)

Summations of interaction energy for fragment #1(C:1520:THR)

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.
-15.361	-9.431	2.664	-3.239	-5.354	0.006

Interaction energy analysis for fragmet #1(C:1520:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.005

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	1522	LYS	1	0.995	1.002	2.630	-7.135	-3.397	0.551	-1.802	-2.487	0.007
4	C	1523	ARG	1	0.974	0.982	2.001	-5.617	-3.998	2.104	-1.247	-2.475	-0.001
5	C	1524	GLN	0	0.054	0.027	3.764	-1.428	-0.855	0.009	-0.190	-0.392	0.000
6	C	1525	PHE	0	0.017	0.026	5.593	-0.059	-0.059	0.000	0.000	0.000	0.000
7	C	1526	VAL	0	0.001	-0.005	6.625	-0.187	-0.187	0.000	0.000	0.000	0.000
8	C	1527	GLN	0	-0.014	-0.015	7.748	-0.071	-0.071	0.000	0.000	0.000	0.000
9	C	1528	SER	0	-0.010	-0.021	9.369	-0.171	-0.171	0.000	0.000	0.000	0.000
10	C	1529	ALA	0	0.001	0.000	11.242	-0.066	-0.066	0.000	0.000	0.000	0.000
11	C	1530	LYS	1	0.878	0.932	12.144	-0.417	-0.417	0.000	0.000	0.000	0.000
12	C	1531	GLU	-1	-0.795	-0.876	13.641	0.190	0.190	0.000	0.000	0.000	0.000
13	C	1532	VAL	0	0.032	0.038	15.531	-0.042	-0.042	0.000	0.000	0.000	0.000
14	C	1533	ALA	0	-0.002	0.019	16.873	-0.030	-0.030	0.000	0.000	0.000	0.000
15	C	1534	ASN	0	-0.022	-0.027	15.668	-0.015	-0.015	0.000	0.000	0.000	0.000
16	C	1535	SER	0	-0.015	-0.023	19.345	-0.026	-0.026	0.000	0.000	0.000	0.000
17	C	1536	THR	0	0.010	-0.010	21.235	-0.021	-0.021	0.000	0.000	0.000	0.000
18	C	1537	ALA	0	-0.004	0.000	22.388	-0.014	-0.014	0.000	0.000	0.000	0.000
19	C	1538	ASN	0	0.024	0.010	23.817	-0.017	-0.017	0.000	0.000	0.000	0.000
20	C	1539	LEU	0	0.029	0.027	25.684	-0.012	-0.012	0.000	0.000	0.000	0.000
21	C	1540	VAL	0	0.040	0.007	26.985	-0.009	-0.009	0.000	0.000	0.000	0.000
22	C	1541	LYS	1	0.839	0.924	27.552	-0.097	-0.097	0.000	0.000	0.000	0.000
23	C	1542	THR	0	-0.027	-0.028	29.319	-0.007	-0.007	0.000	0.000	0.000	0.000
24	C	1543	ILE	0	0.000	-0.003	30.713	-0.005	-0.005	0.000	0.000	0.000	0.000
25	C	1544	LYS	1	0.858	0.939	30.651	-0.100	-0.100	0.000	0.000	0.000	0.000
26	C	1545	ALA	0	-0.001	0.005	34.762	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	1546	LEU	0	-0.003	0.014	36.235	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1520:THR)