FMO DATABASE

FMODB ID: 4369N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-148298.126239
FMO2-HF: Nuclear repulsion	131595.412725
FMO2-HF: Total energy	-16702.713514
FMO2-MP2: Total energy	-16753.002008

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.
-2.016	0.096	0.069	-0.881	-1.298	0.002

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 : 0.053 / q_NPA : 0.012

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	-0.081	-0.050	2.709	-1.698	0.290	0.069	-0.853	-1.203	0.002
4	Q	5	PRO	0	0.064	0.045	4.284	-0.169	-0.045	0.000	-0.028	-0.095	0.000
5	Q	6	LYS	1	1.007	0.995	7.978	0.223	0.223	0.000	0.000	0.000	0.000
6	Q	7	PRO	0	-0.039	-0.025	9.158	0.033	0.033	0.000	0.000	0.000	0.000
7	Q	8	GLN	0	0.083	0.072	12.120	-0.027	-0.027	0.000	0.000	0.000	0.000
8	Q	9	ARG	1	0.903	0.921	13.459	-0.142	-0.142	0.000	0.000	0.000	0.000
9	Q	10	LYS	1	0.880	0.941	17.909	-0.076	-0.076	0.000	0.000	0.000	0.000
10	Q	11	THR	0	0.142	0.082	21.371	-0.005	-0.005	0.000	0.000	0.000	0.000
11	Q	12	LYS	1	0.933	0.960	24.216	0.032	0.032	0.000	0.000	0.000	0.000
12	Q	13	ARG	1	0.952	0.974	27.782	0.020	0.020	0.000	0.000	0.000	0.000
13	Q	14	ASN	0	-0.010	0.002	25.941	0.009	0.009	0.000	0.000	0.000	0.000
14	Q	15	THR	0	0.028	-0.018	27.888	0.002	0.002	0.000	0.000	0.000	0.000
15	Q	16	ASN	0	0.074	0.033	30.281	-0.003	-0.003	0.000	0.000	0.000	0.000
16	Q	17	ARG	1	1.007	1.013	33.033	-0.021	-0.021	0.000	0.000	0.000	0.000
17	Q	18	ARG	1	0.979	0.985	28.204	-0.044	-0.044	0.000	0.000	0.000	0.000
18	Q	19	PRO	0	-0.065	-0.032	26.785	0.005	0.005	0.000	0.000	0.000	0.000
19	Q	20	GLN	0	-0.018	-0.007	20.142	-0.006	-0.006	0.000	0.000	0.000	0.000
20	Q	21	ASP	-1	-0.750	-0.842	25.665	0.096	0.096	0.000	0.000	0.000	0.000
21	Q	22	VAL	0	-0.081	-0.065	27.759	-0.007	-0.007	0.000	0.000	0.000	0.000
22	Q	23	LYS	1	0.902	0.954	29.567	-0.057	-0.057	0.000	0.000	0.000	0.000
23	Q	24	PHE	0	0.035	0.012	31.904	-0.001	-0.001	0.000	0.000	0.000	0.000
24	Q	25	PRO	0	-0.056	-0.010	34.003	-0.001	-0.001	0.000	0.000	0.000	0.000
25	Q	26	GLY	0	0.041	0.008	36.993	0.000	0.000	0.000	0.000	0.000	0.000
26	Q	27	GLY	0	-0.018	-0.002	40.057	0.000	0.000	0.000	0.000	0.000	0.000
27	Q	28	GLY	0	0.038	0.013	41.938	0.000	0.000	0.000	0.000	0.000	0.000
28	Q	29	GLN	0	-0.061	-0.028	40.088	-0.001	-0.001	0.000	0.000	0.000	0.000
29	Q	30	ILE	0	0.061	0.028	37.848	0.000	0.000	0.000	0.000	0.000	0.000
30	Q	31	VAL	0	-0.001	0.020	38.150	0.001	0.001	0.000	0.000	0.000	0.000
31	Q	32	GLY	0	0.023	-0.008	35.992	-0.001	-0.001	0.000	0.000	0.000	0.000
32	Q	33	GLY	0	0.042	-0.006	32.753	0.002	0.002	0.000	0.000	0.000	0.000
33	Q	34	VAL	0	-0.010	0.008	32.959	0.001	0.001	0.000	0.000	0.000	0.000
34	Q	35	TYR	0	-0.020	-0.010	35.359	0.001	0.001	0.000	0.000	0.000	0.000
35	Q	36	LEU	0	-0.039	0.014	31.952	0.002	0.002	0.000	0.000	0.000	0.000
36	Q	37	LEU	0	0.049	0.015	32.130	0.000	0.000	0.000	0.000	0.000	0.000
37	Q	38	PRO	0	-0.045	-0.017	31.651	0.004	0.004	0.000	0.000	0.000	0.000
38	Q	39	ARG	1	1.006	0.990	30.568	-0.048	-0.048	0.000	0.000	0.000	0.000
39	Q	40	ARG	1	0.919	0.967	27.378	-0.058	-0.058	0.000	0.000	0.000	0.000
40	Q	41	GLY	0	0.003	0.002	30.390	0.002	0.002	0.000	0.000	0.000	0.000
41	Q	42	PRO	0	0.046	0.021	32.666	-0.003	-0.003	0.000	0.000	0.000	0.000
42	Q	43	ARG	1	0.941	1.003	28.929	-0.076	-0.076	0.000	0.000	0.000	0.000
43	Q	44	LEU	0	0.042	-0.006	29.222	-0.003	-0.003	0.000	0.000	0.000	0.000
44	Q	45	GLY	0	0.017	0.018	27.541	-0.002	-0.002	0.000	0.000	0.000	0.000

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