FMO DATABASE

FMODB ID: N928Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-76707.029684
FMO2-HF: Nuclear repulsion	66739.935298
FMO2-HF: Total energy	-9967.094386
FMO2-MP2: Total energy	-9996.938866

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.
-16.04	-11.087	4.797	-3.612	-6.137	0.002

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 : 0.032 / q_NPA : -0.002

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	0.994	0.999	2.639	-7.671	-3.893	0.608	-1.846	-2.540	0.005
4	C	1523	ARG	1	0.976	0.973	1.819	-5.418	-4.950	4.174	-1.631	-3.012	-0.003
5	C	1524	GLN	0	0.051	0.035	3.646	-1.748	-1.194	0.016	-0.124	-0.445	0.000
6	C	1525	PHE	0	0.022	0.028	5.335	-0.110	0.043	-0.001	-0.011	-0.140	0.000
7	C	1526	VAL	0	0.003	-0.008	6.624	-0.184	-0.184	0.000	0.000	0.000	0.000
8	C	1527	GLN	0	-0.029	-0.020	7.613	-0.050	-0.050	0.000	0.000	0.000	0.000
9	C	1528	SER	0	-0.006	-0.018	9.182	-0.175	-0.175	0.000	0.000	0.000	0.000
10	C	1529	ALA	0	-0.005	0.003	11.240	-0.054	-0.054	0.000	0.000	0.000	0.000
11	C	1530	LYS	1	0.905	0.948	12.183	-0.408	-0.408	0.000	0.000	0.000	0.000
12	C	1531	GLU	-1	-0.795	-0.886	13.474	0.123	0.123	0.000	0.000	0.000	0.000
13	C	1532	VAL	0	0.025	0.035	15.362	-0.037	-0.037	0.000	0.000	0.000	0.000
14	C	1533	ALA	0	-0.009	0.012	16.973	-0.026	-0.026	0.000	0.000	0.000	0.000
15	C	1534	ASN	0	-0.020	-0.022	15.996	-0.005	-0.005	0.000	0.000	0.000	0.000
16	C	1535	SER	0	-0.009	-0.020	19.152	-0.022	-0.022	0.000	0.000	0.000	0.000
17	C	1536	THR	0	0.002	-0.009	21.319	-0.018	-0.018	0.000	0.000	0.000	0.000
18	C	1537	ALA	0	-0.011	-0.004	22.539	-0.012	-0.012	0.000	0.000	0.000	0.000
19	C	1538	ASN	0	0.010	0.000	23.981	-0.012	-0.012	0.000	0.000	0.000	0.000
20	C	1539	LEU	0	0.037	0.036	25.633	-0.010	-0.010	0.000	0.000	0.000	0.000
21	C	1540	VAL	0	0.027	-0.001	27.227	-0.007	-0.007	0.000	0.000	0.000	0.000
22	C	1541	LYS	1	0.863	0.932	27.517	-0.084	-0.084	0.000	0.000	0.000	0.000
23	C	1542	THR	0	-0.033	-0.034	29.319	-0.007	-0.007	0.000	0.000	0.000	0.000
24	C	1543	ILE	0	-0.026	-0.006	30.860	-0.004	-0.004	0.000	0.000	0.000	0.000
25	C	1544	LYS	1	0.899	0.947	30.809	-0.096	-0.096	0.000	0.000	0.000	0.000
26	C	1545	ALA	0	-0.014	0.006	34.449	-0.002	-0.002	0.000	0.000	0.000	0.000
27	C	1546	LEU	0	0.012	0.023	36.014	-0.003	-0.003	0.000	0.000	0.000	0.000

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