FMO DATABASE

FMODB ID: K36Q3

Calculation Name: 4XHW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XHW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UNS1

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-654650.795092
FMO2-HF: Nuclear repulsion	618102.572861
FMO2-HF: Total energy	-36548.222231
FMO2-MP2: Total energy	-36654.58985

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:12:ASN)

Summations of interaction energy for fragment #1(A:12: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.
-32.444	-25.754	8.838	-6.465	-9.06	-0.039

Interaction energy analysis for fragmet #1(A:12:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.015

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

Sort

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	A	14	SER	0	0.034	0.017	2.981	-6.351	-3.020	0.177	-1.533	-1.974	0.010
4	A	15	LEU	0	0.013	0.007	2.739	-4.543	-3.047	0.330	-0.569	-1.258	0.000
5	A	16	HIS	0	0.005	0.008	4.465	-0.559	-0.259	-0.001	-0.063	-0.235	0.000
6	A	17	GLN	0	-0.073	-0.045	6.526	0.651	0.651	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.906	-0.929	7.901	2.220	2.220	0.000	0.000	0.000	0.000
8	A	19	GLY	0	-0.010	0.010	9.436	-0.214	-0.214	0.000	0.000	0.000	0.000
9	A	20	PHE	0	0.029	0.017	7.048	-0.223	-0.223	0.000	0.000	0.000	0.000
10	A	21	SER	0	0.006	-0.027	8.075	-0.318	-0.318	0.000	0.000	0.000	0.000
11	A	22	ILE	0	-0.011	0.006	9.060	-0.453	-0.453	0.000	0.000	0.000	0.000
12	A	23	PRO	0	0.055	0.032	9.343	-0.243	-0.243	0.000	0.000	0.000	0.000
13	A	24	LEU	0	-0.019	-0.002	4.174	-0.608	-0.435	0.000	-0.034	-0.138	0.000
14	A	25	LEU	0	0.020	0.013	7.750	-0.423	-0.423	0.000	0.000	0.000	0.000
15	A	26	TRP	0	0.015	0.012	10.228	0.000	0.000	0.000	0.000	0.000	0.000
16	A	27	LEU	0	0.017	0.012	6.954	0.051	0.051	0.000	0.000	0.000	0.000
17	A	28	GLN	0	-0.052	-0.040	7.701	0.509	0.509	0.000	0.000	0.000	0.000
18	A	29	ASN	0	-0.037	-0.034	9.953	0.266	0.266	0.000	0.000	0.000	0.000
19	A	30	CYS	0	-0.046	-0.008	13.264	0.211	0.211	0.000	0.000	0.000	0.000
20	A	31	LEU	0	-0.039	-0.028	9.027	0.121	0.121	0.000	0.000	0.000	0.000
21	A	32	ILE	0	-0.003	-0.009	11.936	0.100	0.100	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.982	0.994	14.824	0.944	0.944	0.000	0.000	0.000	0.000
23	A	34	ALA	0	0.022	0.023	16.270	0.096	0.096	0.000	0.000	0.000	0.000
24	A	35	ALA	0	-0.076	-0.054	15.544	0.090	0.090	0.000	0.000	0.000	0.000
25	A	36	ASP	-1	-0.795	-0.887	17.651	-0.964	-0.964	0.000	0.000	0.000	0.000
26	A	37	ASP	-1	-0.884	-0.931	20.578	-0.645	-0.645	0.000	0.000	0.000	0.000
27	A	38	ARG	1	0.655	0.822	18.186	0.868	0.868	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.895	-0.947	20.640	-0.838	-0.838	0.000	0.000	0.000	0.000
29	A	40	GLU	-1	-0.893	-0.917	24.363	-0.466	-0.466	0.000	0.000	0.000	0.000
30	A	41	ASP	-1	-0.967	-0.991	27.234	-0.412	-0.412	0.000	0.000	0.000	0.000
31	A	42	GLY	0	0.030	0.021	26.428	0.019	0.019	0.000	0.000	0.000	0.000
32	A	43	CYS	0	-0.050	-0.039	25.179	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	44	SER	0	-0.065	-0.039	24.317	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	45	GLN	0	-0.001	0.017	24.274	0.045	0.045	0.000	0.000	0.000	0.000
35	A	46	ALA	0	-0.068	-0.027	20.970	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	47	VAL	0	0.045	0.015	18.442	0.051	0.051	0.000	0.000	0.000	0.000
37	A	48	PRO	0	-0.026	-0.013	18.792	-0.053	-0.053	0.000	0.000	0.000	0.000
38	A	49	LEU	0	0.014	0.004	12.649	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	50	VAL	0	-0.021	-0.021	16.799	0.078	0.078	0.000	0.000	0.000	0.000
40	A	51	PRO	0	-0.004	0.011	15.781	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.015	-0.015	17.580	0.057	0.057	0.000	0.000	0.000	0.000
42	A	53	THR	0	0.005	0.004	17.239	0.029	0.029	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.836	-0.928	18.135	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	55	GLU	-1	-0.859	-0.933	13.672	-0.272	-0.272	0.000	0.000	0.000	0.000
45	A	56	ASN	0	-0.038	-0.039	13.275	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.970	-0.985	13.965	-0.169	-0.169	0.000	0.000	0.000	0.000
47	A	58	GLU	-1	-0.920	-0.963	14.256	0.312	0.312	0.000	0.000	0.000	0.000
48	A	59	ALA	0	-0.022	-0.014	9.882	0.091	0.091	0.000	0.000	0.000	0.000
49	A	60	MET	0	-0.071	-0.026	11.259	0.004	0.004	0.000	0.000	0.000	0.000
50	A	61	GLU	-1	-0.912	-0.938	13.116	0.016	0.016	0.000	0.000	0.000	0.000
51	A	62	ASN	0	0.023	0.023	9.973	0.329	0.329	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.811	-0.912	10.955	0.522	0.522	0.000	0.000	0.000	0.000
53	A	64	GLN	0	-0.053	-0.039	5.492	1.876	1.876	0.000	0.000	0.000	0.000
54	A	65	PHE	0	0.052	0.016	6.173	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	66	GLN	0	0.037	0.001	7.246	-0.495	-0.495	0.000	0.000	0.000	0.000
56	A	67	GLN	0	0.009	0.012	7.398	-0.487	-0.487	0.000	0.000	0.000	0.000
57	A	68	LEU	0	-0.035	-0.011	2.357	-1.971	-0.719	1.353	-0.850	-1.754	-0.003
58	A	69	LEU	0	0.001	-0.001	5.709	-0.702	-0.702	0.000	0.000	0.000	0.000
59	A	70	ARG	1	0.801	0.882	8.793	-0.347	-0.347	0.000	0.000	0.000	0.000
60	A	71	LYS	1	0.877	0.944	5.396	-0.407	-0.407	0.000	0.000	0.000	0.000
61	A	72	LEU	0	-0.042	-0.013	4.834	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	73	GLY	0	-0.027	0.000	8.358	0.096	0.096	0.000	0.000	0.000	0.000
63	A	74	VAL	0	-0.037	-0.025	10.645	0.119	0.119	0.000	0.000	0.000	0.000
64	A	75	ARG	1	0.808	0.898	13.061	0.482	0.482	0.000	0.000	0.000	0.000
65	A	76	PRO	0	0.063	0.023	15.546	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	77	PRO	0	0.001	0.006	17.217	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	78	ALA	0	-0.008	-0.013	20.456	0.045	0.045	0.000	0.000	0.000	0.000
68	A	79	SER	0	0.028	-0.002	23.358	0.012	0.012	0.000	0.000	0.000	0.000
69	A	80	GLY	0	-0.004	0.007	25.329	0.003	0.003	0.000	0.000	0.000	0.000
70	A	81	GLN	0	-0.051	-0.021	26.977	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	82	GLU	-1	-0.876	-0.925	22.726	-0.340	-0.340	0.000	0.000	0.000	0.000
72	A	83	THR	0	0.041	0.020	21.885	0.020	0.020	0.000	0.000	0.000	0.000
73	A	84	PHE	0	0.038	0.013	19.179	0.003	0.003	0.000	0.000	0.000	0.000
74	A	85	TRP	0	0.074	0.045	12.643	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.875	0.940	17.203	0.356	0.356	0.000	0.000	0.000	0.000
76	A	87	ILE	0	0.053	0.035	14.237	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	88	PRO	0	-0.010	-0.009	15.679	0.088	0.088	0.000	0.000	0.000	0.000
78	A	89	ALA	0	0.079	0.023	18.473	-0.075	-0.075	0.000	0.000	0.000	0.000
79	A	90	LYS	1	0.922	0.968	17.951	0.461	0.461	0.000	0.000	0.000	0.000
80	A	91	LEU	0	-0.060	-0.003	13.351	0.005	0.005	0.000	0.000	0.000	0.000
81	A	92	SER	0	0.055	0.003	17.269	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	93	PRO	0	0.145	0.060	16.516	-0.156	-0.156	0.000	0.000	0.000	0.000
83	A	94	THR	0	-0.004	-0.005	15.585	-0.158	-0.158	0.000	0.000	0.000	0.000
84	A	95	GLN	0	-0.030	0.003	13.419	-0.153	-0.153	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.005	0.021	11.759	-0.344	-0.344	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.819	0.867	11.196	0.741	0.741	0.000	0.000	0.000	0.000
87	A	98	ARG	1	0.937	0.972	9.318	1.327	1.327	0.000	0.000	0.000	0.000
88	A	99	ALA	0	-0.014	-0.004	7.348	-0.843	-0.843	0.000	0.000	0.000	0.000
89	A	100	ALA	0	0.064	0.032	6.255	-1.624	-1.624	0.000	0.000	0.000	0.000
90	A	101	ALA	0	0.014	0.017	7.083	-0.631	-0.631	0.000	0.000	0.000	0.000
91	A	102	SER	0	-0.128	-0.051	3.208	-0.904	-0.197	0.019	-0.285	-0.441	0.000
92	A	103	LEU	0	0.008	0.010	1.880	-17.873	-18.442	6.960	-3.131	-3.260	-0.046

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ASN)