FMO DATABASE

FMODB ID: ZYL6N

Calculation Name: 1XCT-P-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XCT

Chain ID: P

ChEMBL ID:

UniProt ID: P26661

Base Structure: X-ray

Registration Date: 2023-03-13

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	30
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-91300.89877
FMO2-HF: Nuclear repulsion	80231.311374
FMO2-HF: Total energy	-11069.587396
FMO2-MP2: Total energy	-11102.91848

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(P:16:ASN)

Summations of interaction energy for fragment #1(P:16: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.
-5.394	-3.004	-0.007	-1.011	-1.372	0.004

Interaction energy analysis for fragmet #1(P:16:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.001

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	P	18	ARG	1	0.935	0.935	3.826	-6.402	-4.458	-0.004	-0.975	-0.965	0.004
4	P	19	PRO	0	0.002	0.004	5.082	-0.804	-0.718	-0.001	-0.011	-0.074	0.000
5	P	20	GLN	0	0.075	0.069	5.245	-0.919	-0.919	0.000	0.000	0.000	0.000
6	P	21	ASP	-1	-0.942	-0.952	6.172	5.392	5.392	0.000	0.000	0.000	0.000
7	P	22	VAL	0	0.033	0.006	4.494	2.802	3.085	-0.001	-0.018	-0.264	0.000
8	P	23	LYS	1	0.948	0.958	5.964	-3.596	-3.596	0.000	0.000	0.000	0.000
9	P	24	PHE	0	-0.012	-0.011	7.271	-0.412	-0.412	0.000	0.000	0.000	0.000
10	P	25	PRO	0	0.061	0.065	8.574	-0.258	-0.258	0.000	0.000	0.000	0.000
11	P	26	GLY	0	-0.018	-0.016	8.071	0.711	0.711	0.000	0.000	0.000	0.000
12	P	27	GLY	0	-0.003	-0.033	8.176	-0.378	-0.378	0.000	0.000	0.000	0.000
13	P	28	GLY	0	0.014	0.007	8.514	-0.194	-0.194	0.000	0.000	0.000	0.000
14	P	29	GLN	0	0.032	0.030	7.586	0.080	0.080	0.000	0.000	0.000	0.000
15	P	30	ILE	0	-0.057	-0.017	5.592	0.038	0.038	0.000	0.000	0.000	0.000
16	P	31	VAL	0	0.065	0.031	4.334	-0.655	-0.578	-0.001	-0.007	-0.069	0.000
17	P	32	GLY	0	0.051	0.019	5.228	0.232	0.232	0.000	0.000	0.000	0.000
18	P	33	GLY	0	0.002	-0.021	7.789	0.409	0.409	0.000	0.000	0.000	0.000
19	P	34	VAL	0	0.032	0.013	8.707	0.080	0.080	0.000	0.000	0.000	0.000
20	P	35	TYR	0	-0.016	-0.010	4.911	0.598	0.598	0.000	0.000	0.000	0.000
21	P	36	LEU	0	-0.071	-0.001	9.079	0.065	0.065	0.000	0.000	0.000	0.000
22	P	37	LEU	0	0.010	0.007	11.974	-0.045	-0.045	0.000	0.000	0.000	0.000
23	P	38	PRO	0	-0.009	-0.010	15.208	-0.052	-0.052	0.000	0.000	0.000	0.000
24	P	39	ARG	1	0.989	0.979	17.811	-0.224	-0.224	0.000	0.000	0.000	0.000
25	P	40	ARG	1	0.990	0.990	18.976	-0.457	-0.457	0.000	0.000	0.000	0.000
26	P	41	GLY	0	-0.011	0.005	18.490	0.018	0.018	0.000	0.000	0.000	0.000
27	P	42	PRO	0	0.030	0.022	18.000	0.004	0.004	0.000	0.000	0.000	0.000
28	P	43	ARG	1	0.861	0.933	11.304	-1.313	-1.313	0.000	0.000	0.000	0.000
29	P	44	LEU	0	0.016	0.011	12.619	-0.060	-0.060	0.000	0.000	0.000	0.000
30	P	45	GLY	0	0.028	0.023	12.547	-0.054	-0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:16:ASN)