FMO DATABASE

FMODB ID: 43M7N

Calculation Name: 2XTC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XTC

Chain ID: A

ChEMBL ID:

UniProt ID: O60907

Base Structure: X-ray

Registration Date: 2023-06-21

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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-369248.744394
FMO2-HF: Nuclear repulsion	341448.917104
FMO2-HF: Total energy	-27799.82729
FMO2-MP2: Total energy	-27882.852112

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(A:2:SER)

Summations of interaction energy for fragment #1(A: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.
1.635	2.255	-0.003	-0.009	-0.607	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.046

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].
3	A	4	THR	0	0.055	0.014	3.710	0.800	1.420	-0.003	-0.009	-0.607
4	A	5	SER	0	0.044	-0.008	6.835	0.307	0.307	0.000	0.000	0.000
5	A	6	ASP	-1	-0.882	-0.927	10.057	0.013	0.013	0.000	0.000	0.000
6	A	7	GLU	-1	-0.896	-0.949	5.411	0.365	0.365	0.000	0.000	0.000
7	A	8	VAL	0	-0.003	0.001	8.031	0.072	0.072	0.000	0.000	0.000
8	A	9	ASN	0	0.054	0.017	10.475	0.012	0.012	0.000	0.000	0.000
9	A	10	PHE	0	0.027	0.010	13.205	-0.018	-0.018	0.000	0.000	0.000
10	A	11	LEU	0	-0.017	-0.015	9.834	-0.018	-0.018	0.000	0.000	0.000
11	A	12	VAL	0	0.006	0.006	13.778	-0.032	-0.032	0.000	0.000	0.000
12	A	13	TYR	0	-0.014	-0.008	16.039	-0.042	-0.042	0.000	0.000	0.000
13	A	14	ARG	1	0.784	0.878	17.037	-0.336	-0.336	0.000	0.000	0.000
14	A	15	TYR	0	0.035	0.025	17.575	-0.019	-0.019	0.000	0.000	0.000
15	A	16	LEU	0	-0.023	-0.001	19.302	-0.030	-0.030	0.000	0.000	0.000
16	A	17	GLN	0	-0.044	-0.021	21.839	-0.008	-0.008	0.000	0.000	0.000
17	A	18	GLU	-1	-0.782	-0.882	20.169	0.316	0.316	0.000	0.000	0.000
18	A	19	SER	0	-0.053	-0.034	22.484	-0.005	-0.005	0.000	0.000	0.000
19	A	20	GLY	0	-0.017	0.001	25.126	-0.013	-0.013	0.000	0.000	0.000
20	A	21	PHE	0	-0.022	-0.009	23.731	-0.016	-0.016	0.000	0.000	0.000
21	A	22	SER	0	-0.002	-0.013	26.139	0.003	0.003	0.000	0.000	0.000
22	A	23	HIS	0	0.040	0.011	28.312	-0.003	-0.003	0.000	0.000	0.000
23	A	24	SER	0	0.025	0.010	24.194	-0.007	-0.007	0.000	0.000	0.000
24	A	25	ALA	0	0.022	0.015	23.204	0.003	0.003	0.000	0.000	0.000
25	A	26	PHE	0	-0.023	-0.005	23.954	-0.003	-0.003	0.000	0.000	0.000
26	A	27	THR	0	0.005	-0.003	25.666	-0.010	-0.010	0.000	0.000	0.000
27	A	28	PHE	0	0.012	0.009	16.302	-0.008	-0.008	0.000	0.000	0.000
28	A	29	GLY	0	0.018	0.013	21.212	0.000	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.041	-0.017	22.022	-0.014	-0.014	0.000	0.000	0.000
30	A	31	GLU	-1	-0.938	-0.977	21.778	0.101	0.101	0.000	0.000	0.000
31	A	32	SER	0	-0.122	-0.058	17.293	-0.006	-0.006	0.000	0.000	0.000
32	A	33	HIS	0	0.004	0.000	18.078	-0.003	-0.003	0.000	0.000	0.000
33	A	34	ILE	0	0.026	0.018	16.428	-0.011	-0.011	0.000	0.000	0.000
34	A	35	SER	0	-0.053	-0.034	18.460	0.001	0.001	0.000	0.000	0.000
35	A	36	GLN	0	-0.018	-0.008	18.825	0.004	0.004	0.000	0.000	0.000
36	A	37	SER	0	-0.002	0.020	14.212	-0.020	-0.020	0.000	0.000	0.000
37	A	38	ASN	0	-0.008	-0.013	13.274	0.036	0.036	0.000	0.000	0.000
38	A	39	ILE	0	-0.007	0.011	10.802	0.004	0.004	0.000	0.000	0.000
39	A	40	ASN	0	0.033	0.021	14.059	-0.005	-0.005	0.000	0.000	0.000
40	A	41	GLY	0	0.077	0.012	16.406	0.040	0.040	0.000	0.000	0.000
41	A	42	THR	0	-0.081	-0.043	18.029	0.027	0.027	0.000	0.000	0.000
42	A	43	LEU	0	-0.009	-0.009	15.828	-0.003	-0.003	0.000	0.000	0.000
43	A	44	VAL	0	-0.030	0.008	13.753	0.064	0.064	0.000	0.000	0.000
44	A	45	PRO	0	0.015	0.020	15.075	-0.049	-0.049	0.000	0.000	0.000
45	A	46	PRO	0	0.023	-0.010	17.619	0.023	0.023	0.000	0.000	0.000
46	A	47	ALA	0	0.000	-0.004	18.735	0.024	0.024	0.000	0.000	0.000
47	A	48	ALA	0	0.011	0.025	13.566	0.042	0.042	0.000	0.000	0.000
48	A	49	LEU	0	0.027	0.014	12.430	0.092	0.092	0.000	0.000	0.000
49	A	50	ILE	0	0.037	0.008	13.883	0.048	0.048	0.000	0.000	0.000
50	A	51	SER	0	-0.048	-0.033	15.016	-0.009	-0.009	0.000	0.000	0.000
51	A	52	ILE	0	-0.027	-0.028	8.526	0.005	0.005	0.000	0.000	0.000
52	A	53	LEU	0	-0.012	0.000	11.349	0.070	0.070	0.000	0.000	0.000
53	A	54	GLN	0	-0.019	-0.006	13.178	-0.023	-0.023	0.000	0.000	0.000
54	A	55	LYS	1	0.990	0.988	12.344	-0.739	-0.739	0.000	0.000	0.000
55	A	56	GLY	0	0.012	0.025	11.303	0.018	0.018	0.000	0.000	0.000
56	A	57	LEU	0	-0.005	-0.011	12.016	-0.047	-0.047	0.000	0.000	0.000
57	A	58	GLN	0	0.021	0.008	15.597	-0.006	-0.006	0.000	0.000	0.000
58	A	59	TYR	0	-0.080	-0.024	11.293	-0.011	-0.011	0.000	0.000	0.000
59	A	60	VAL	0	0.033	0.015	13.261	-0.051	-0.051	0.000	0.000	0.000
60	A	61	GLU	-1	-0.937	-0.976	15.427	0.274	0.274	0.000	0.000	0.000
61	A	62	ALA	0	-0.039	-0.017	17.042	-0.041	-0.041	0.000	0.000	0.000
62	A	63	GLU	-1	-0.946	-0.985	12.911	0.356	0.356	0.000	0.000	0.000
63	A	64	ILE	0	-0.053	-0.024	17.232	-0.041	-0.041	0.000	0.000	0.000
64	A	65	SER	0	0.016	-0.008	20.328	-0.024	-0.024	0.000	0.000	0.000
65	A	66	ILE	0	-0.052	-0.008	18.639	-0.021	-0.021	0.000	0.000	0.000
66	A	67	ASN	0	-0.079	-0.045	20.358	-0.033	-0.033	0.000	0.000	0.000
67	A	68	GLU	-1	-0.997	-0.982	23.712	0.131	0.131	0.000	0.000	0.000
68	A	69	ASP	-1	-0.929	-0.953	26.079	0.091	0.091	0.000	0.000	0.000
69	A	70	GLY	0	-0.015	0.008	27.745	-0.008	-0.008	0.000	0.000	0.000
70	A	71	THR	0	-0.053	-0.046	28.917	0.000	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.016	-0.026	31.658	-0.002	-0.002	0.000	0.000	0.000
72	A	73	PHE	0	-0.085	-0.051	33.802	-0.004	-0.004	0.000	0.000	0.000
73	A	74	ASP	-1	-0.838	-0.885	30.487	0.033	0.033	0.000	0.000	0.000
74	A	75	GLY	0	-0.066	-0.034	32.917	-0.001	-0.001	0.000	0.000	0.000

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