FMO DATABASE

FMODB ID: K3893

Calculation Name: 1XCQ-Q-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XCQ

Chain ID: Q

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	44
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-148053.466379
FMO2-HF: Nuclear repulsion	131352.605209
FMO2-HF: Total energy	-16700.86117
FMO2-MP2: Total energy	-16751.445627

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(Q:2:SER)

Summations of interaction energy for fragment #1(Q:2: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.
-2.214	-0.278	0.051	-0.829	-1.158	0.003

Interaction energy analysis for fragmet #1(Q:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : -0.004

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	Q	4	ASN	0	-0.062	-0.028	2.838	-1.604	0.213	0.051	-0.803	-1.065	0.003
4	Q	5	PRO	0	0.084	0.063	4.390	-0.323	-0.204	0.000	-0.026	-0.093	0.000
5	Q	6	LYS	1	0.996	0.980	8.094	0.115	0.115	0.000	0.000	0.000	0.000
6	Q	7	PRO	0	-0.062	-0.013	9.233	0.005	0.005	0.000	0.000	0.000	0.000
7	Q	8	GLN	0	0.130	0.080	12.212	-0.025	-0.025	0.000	0.000	0.000	0.000
8	Q	9	ARG	1	0.867	0.898	13.756	-0.159	-0.159	0.000	0.000	0.000	0.000
9	Q	10	LYS	1	0.949	0.971	17.994	-0.079	-0.079	0.000	0.000	0.000	0.000
10	Q	11	THR	0	0.120	0.071	21.465	-0.003	-0.003	0.000	0.000	0.000	0.000
11	Q	12	LYS	1	0.936	0.968	24.311	0.007	0.007	0.000	0.000	0.000	0.000
12	Q	13	ARG	1	0.967	0.977	27.875	0.004	0.004	0.000	0.000	0.000	0.000
13	Q	14	ASN	0	-0.012	0.003	25.849	0.005	0.005	0.000	0.000	0.000	0.000
14	Q	15	THR	0	0.027	-0.022	27.732	0.001	0.001	0.000	0.000	0.000	0.000
15	Q	16	ASN	0	0.127	0.053	30.349	-0.003	-0.003	0.000	0.000	0.000	0.000
16	Q	17	ARG	1	0.954	0.989	33.133	-0.024	-0.024	0.000	0.000	0.000	0.000
17	Q	18	ARG	1	1.008	0.996	28.601	-0.045	-0.045	0.000	0.000	0.000	0.000
18	Q	19	PRO	0	-0.091	-0.027	26.851	0.003	0.003	0.000	0.000	0.000	0.000
19	Q	20	GLN	0	-0.037	-0.014	20.479	0.006	0.006	0.000	0.000	0.000	0.000
20	Q	21	ASP	-1	-0.756	-0.842	25.721	0.083	0.083	0.000	0.000	0.000	0.000
21	Q	22	VAL	0	-0.089	-0.055	27.804	-0.005	-0.005	0.000	0.000	0.000	0.000
22	Q	23	LYS	1	0.881	0.920	29.640	-0.051	-0.051	0.000	0.000	0.000	0.000
23	Q	24	PHE	0	0.030	0.006	31.945	-0.001	-0.001	0.000	0.000	0.000	0.000
24	Q	25	PRO	0	-0.054	-0.005	33.990	-0.001	-0.001	0.000	0.000	0.000	0.000
25	Q	26	GLY	0	0.047	0.004	37.019	0.000	0.000	0.000	0.000	0.000	0.000
26	Q	27	GLY	0	-0.018	-0.003	40.081	0.000	0.000	0.000	0.000	0.000	0.000
27	Q	28	GLY	0	0.038	0.014	41.957	-0.001	-0.001	0.000	0.000	0.000	0.000
28	Q	29	GLN	0	-0.059	-0.026	40.114	0.000	0.000	0.000	0.000	0.000	0.000
29	Q	30	ILE	0	0.057	0.036	36.857	0.000	0.000	0.000	0.000	0.000	0.000
30	Q	31	VAL	0	-0.003	0.027	38.159	0.001	0.001	0.000	0.000	0.000	0.000
31	Q	32	GLY	0	0.014	-0.024	35.993	-0.001	-0.001	0.000	0.000	0.000	0.000
32	Q	33	GLY	0	0.066	-0.019	32.746	0.002	0.002	0.000	0.000	0.000	0.000
33	Q	34	VAL	0	-0.005	0.005	32.941	0.000	0.000	0.000	0.000	0.000	0.000
34	Q	35	TYR	0	-0.030	-0.018	35.337	0.000	0.000	0.000	0.000	0.000	0.000
35	Q	36	LEU	0	-0.048	0.050	31.574	0.001	0.001	0.000	0.000	0.000	0.000
36	Q	37	LEU	0	0.055	0.011	32.400	0.000	0.000	0.000	0.000	0.000	0.000
37	Q	38	PRO	0	-0.056	-0.029	31.638	0.003	0.003	0.000	0.000	0.000	0.000
38	Q	39	ARG	1	1.003	0.991	30.858	-0.037	-0.037	0.000	0.000	0.000	0.000
39	Q	40	ARG	1	0.916	0.969	27.035	-0.039	-0.039	0.000	0.000	0.000	0.000
40	Q	41	GLY	0	0.018	0.017	30.378	0.002	0.002	0.000	0.000	0.000	0.000
41	Q	42	PRO	0	0.048	0.023	32.646	-0.003	-0.003	0.000	0.000	0.000	0.000
42	Q	43	ARG	1	0.933	0.992	28.960	-0.046	-0.046	0.000	0.000	0.000	0.000
43	Q	44	LEU	0	0.052	-0.001	28.693	-0.002	-0.002	0.000	0.000	0.000	0.000
44	Q	45	GLY	0	0.009	0.008	27.537	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(Q:2:SER)