FMO DATABASE

FMODB ID: 53Y2Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-149044.84301
FMO2-HF: Nuclear repulsion	132340.938145
FMO2-HF: Total energy	-16703.904865
FMO2-MP2: Total energy	-16753.875276

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.
-4.163	-1.023	0.016	-1.685	-1.47	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 : 0.030 / q_NPA : 0.003

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	-0.076	-0.028	2.847	-3.209	-0.148	0.017	-1.674	-1.404	0.002
4	Q	5	PRO	0	0.080	0.062	4.673	-0.467	-0.388	-0.001	-0.011	-0.066	0.000
5	Q	6	LYS	1	0.996	0.978	8.281	0.186	0.186	0.000	0.000	0.000	0.000
6	Q	7	PRO	0	0.020	0.022	9.772	-0.036	-0.036	0.000	0.000	0.000	0.000
7	Q	8	GLN	0	0.019	0.002	12.619	0.006	0.006	0.000	0.000	0.000	0.000
8	Q	9	ARG	1	0.903	0.942	14.116	-0.231	-0.231	0.000	0.000	0.000	0.000
9	Q	10	LYS	1	0.898	0.950	18.544	-0.124	-0.124	0.000	0.000	0.000	0.000
10	Q	11	THR	0	0.087	0.045	22.405	-0.005	-0.005	0.000	0.000	0.000	0.000
11	Q	12	LYS	1	0.987	0.999	24.952	0.011	0.011	0.000	0.000	0.000	0.000
12	Q	13	ARG	1	0.956	0.975	28.128	0.000	0.000	0.000	0.000	0.000	0.000
13	Q	14	ASN	0	-0.001	0.006	26.394	0.008	0.008	0.000	0.000	0.000	0.000
14	Q	15	THR	0	0.000	-0.012	28.154	0.002	0.002	0.000	0.000	0.000	0.000
15	Q	16	ASN	0	0.075	0.017	30.602	-0.003	-0.003	0.000	0.000	0.000	0.000
16	Q	17	ARG	1	1.008	1.010	33.820	-0.032	-0.032	0.000	0.000	0.000	0.000
17	Q	18	ARG	1	0.974	0.985	28.358	-0.063	-0.063	0.000	0.000	0.000	0.000
18	Q	19	PRO	0	-0.039	-0.020	27.703	0.005	0.005	0.000	0.000	0.000	0.000
19	Q	20	GLN	0	0.031	0.023	20.823	-0.007	-0.007	0.000	0.000	0.000	0.000
20	Q	21	ASP	-1	-0.834	-0.902	26.272	0.117	0.117	0.000	0.000	0.000	0.000
21	Q	22	VAL	0	-0.016	-0.018	28.372	-0.006	-0.006	0.000	0.000	0.000	0.000
22	Q	23	LYS	1	0.853	0.925	30.537	-0.079	-0.079	0.000	0.000	0.000	0.000
23	Q	24	PHE	0	0.033	0.017	32.745	0.000	0.000	0.000	0.000	0.000	0.000
24	Q	25	PRO	0	-0.036	-0.003	34.591	-0.002	-0.002	0.000	0.000	0.000	0.000
25	Q	26	GLY	0	0.020	-0.004	37.571	0.000	0.000	0.000	0.000	0.000	0.000
26	Q	27	GLY	0	-0.021	-0.007	40.471	0.000	0.000	0.000	0.000	0.000	0.000
27	Q	28	GLY	0	0.024	0.008	42.918	0.000	0.000	0.000	0.000	0.000	0.000
28	Q	29	GLN	0	-0.036	-0.014	40.559	0.000	0.000	0.000	0.000	0.000	0.000
29	Q	30	ILE	0	0.056	0.032	38.241	-0.001	-0.001	0.000	0.000	0.000	0.000
30	Q	31	VAL	0	-0.010	0.000	38.971	0.001	0.001	0.000	0.000	0.000	0.000
31	Q	32	GLY	0	0.066	0.034	35.827	-0.002	-0.002	0.000	0.000	0.000	0.000
32	Q	33	GLY	0	-0.025	-0.023	32.691	0.002	0.002	0.000	0.000	0.000	0.000
33	Q	34	VAL	0	0.010	0.008	33.274	0.002	0.002	0.000	0.000	0.000	0.000
34	Q	35	TYR	0	0.001	0.010	36.044	-0.001	-0.001	0.000	0.000	0.000	0.000
35	Q	36	LEU	0	-0.049	-0.017	32.485	0.002	0.002	0.000	0.000	0.000	0.000
36	Q	37	LEU	0	0.038	0.011	32.365	0.001	0.001	0.000	0.000	0.000	0.000
37	Q	38	PRO	0	-0.008	0.003	32.309	0.006	0.006	0.000	0.000	0.000	0.000
38	Q	39	ARG	1	0.966	0.976	31.129	-0.069	-0.069	0.000	0.000	0.000	0.000
39	Q	40	ARG	1	0.865	0.924	28.351	-0.080	-0.080	0.000	0.000	0.000	0.000
40	Q	41	GLY	0	0.037	0.018	31.154	0.000	0.000	0.000	0.000	0.000	0.000
41	Q	42	PRO	0	0.050	0.020	33.313	-0.001	-0.001	0.000	0.000	0.000	0.000
42	Q	43	ARG	1	0.962	0.996	29.110	-0.092	-0.092	0.000	0.000	0.000	0.000
43	Q	44	LEU	0	0.078	0.032	29.955	-0.002	-0.002	0.000	0.000	0.000	0.000
44	Q	45	GLY	0	-0.006	0.010	27.638	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)