FMO DATABASE

FMODB ID: 662NZ

Calculation Name: 1XOU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XOU

Chain ID: A

ChEMBL ID:

UniProt ID: Q47184

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:

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	72
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-362566.944326
FMO2-HF: Nuclear repulsion	333526.237182
FMO2-HF: Total energy	-29040.707144
FMO2-MP2: Total energy	-29123.143688

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:31:ASP)

Summations of interaction energy for fragment #1(A:31:ASP)

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.
-113.353	-114.3	27.343	-12.207	-14.188	0.127

Interaction energy analysis for fragmet #1(A:31:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.827 / q_NPA : -0.933

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	A	33	ILE	0	-0.007	0.003	1.954	-26.480	-23.978	8.316	-5.150	-5.668	0.049
4	A	34	ASP	-1	-0.769	-0.871	2.513	28.490	29.259	2.881	-1.120	-2.529	0.017
5	A	35	LEU	0	0.002	0.001	1.732	-29.811	-35.261	16.074	-5.564	-5.060	0.054
6	A	36	PHE	0	0.006	0.005	3.088	-15.487	-14.337	0.073	-0.366	-0.857	0.007
7	A	37	ASN	0	-0.001	-0.013	4.829	-8.601	-8.519	-0.001	-0.007	-0.074	0.000
8	A	38	LYS	1	0.777	0.872	5.728	-50.697	-50.697	0.000	0.000	0.000	0.000
9	A	39	LEU	0	0.008	-0.001	7.084	-4.258	-4.258	0.000	0.000	0.000	0.000
10	A	40	GLY	0	0.037	0.034	8.814	-3.292	-3.292	0.000	0.000	0.000	0.000
11	A	41	VAL	0	-0.005	-0.010	10.653	-2.639	-2.639	0.000	0.000	0.000	0.000
12	A	42	PHE	0	0.015	0.006	12.221	-1.892	-1.892	0.000	0.000	0.000	0.000
13	A	43	GLN	0	0.013	0.001	12.786	-0.427	-0.427	0.000	0.000	0.000	0.000
14	A	44	ALA	0	0.015	0.005	14.737	-1.457	-1.457	0.000	0.000	0.000	0.000
15	A	45	ALA	0	-0.001	-0.001	16.742	-1.198	-1.198	0.000	0.000	0.000	0.000
16	A	46	ILE	0	0.003	0.002	17.652	-1.092	-1.092	0.000	0.000	0.000	0.000
17	A	47	LEU	0	-0.014	-0.017	17.731	-0.837	-0.837	0.000	0.000	0.000	0.000
18	A	48	MET	0	-0.046	-0.022	19.469	-0.969	-0.969	0.000	0.000	0.000	0.000
19	A	49	PHE	0	0.016	0.007	22.462	-0.656	-0.656	0.000	0.000	0.000	0.000
20	A	50	ALA	0	0.005	0.008	23.470	-0.584	-0.584	0.000	0.000	0.000	0.000
21	A	51	TYR	0	0.006	0.002	24.487	-0.670	-0.670	0.000	0.000	0.000	0.000
22	A	52	MET	0	-0.032	-0.012	26.611	-0.336	-0.336	0.000	0.000	0.000	0.000
23	A	53	TYR	0	0.000	0.001	28.040	-0.413	-0.413	0.000	0.000	0.000	0.000
24	A	54	GLN	0	-0.075	-0.055	29.294	-0.164	-0.164	0.000	0.000	0.000	0.000
25	A	55	ALA	0	0.000	-0.006	31.080	-0.296	-0.296	0.000	0.000	0.000	0.000
26	A	56	GLN	0	-0.060	-0.036	32.316	-0.490	-0.490	0.000	0.000	0.000	0.000
27	A	57	SER	0	-0.056	-0.022	33.336	-0.225	-0.225	0.000	0.000	0.000	0.000
28	A	58	ASP	-1	-0.877	-0.920	34.600	9.087	9.087	0.000	0.000	0.000	0.000
29	A	59	LEU	0	-0.080	-0.018	37.348	-0.336	-0.336	0.000	0.000	0.000	0.000
30	A	148	ASN	0	0.046	0.006	53.511	0.026	0.026	0.000	0.000	0.000	0.000
31	A	149	LEU	0	0.033	0.032	53.056	0.131	0.131	0.000	0.000	0.000	0.000
32	A	150	THR	0	0.040	0.004	52.496	0.098	0.098	0.000	0.000	0.000	0.000
33	A	151	THR	0	0.013	0.012	49.797	0.055	0.055	0.000	0.000	0.000	0.000
34	A	152	THR	0	0.029	0.011	48.580	0.148	0.148	0.000	0.000	0.000	0.000
35	A	153	VAL	0	-0.015	-0.003	47.636	0.150	0.150	0.000	0.000	0.000	0.000
36	A	154	ASN	0	-0.019	-0.020	47.291	0.131	0.131	0.000	0.000	0.000	0.000
37	A	155	ASN	0	-0.051	-0.026	43.791	0.002	0.002	0.000	0.000	0.000	0.000
38	A	156	SER	0	0.042	0.007	42.918	0.127	0.127	0.000	0.000	0.000	0.000
39	A	157	GLN	0	-0.065	-0.021	42.431	0.061	0.061	0.000	0.000	0.000	0.000
40	A	158	LEU	0	-0.012	-0.015	41.623	0.161	0.161	0.000	0.000	0.000	0.000
41	A	159	GLU	-1	-0.799	-0.882	38.805	7.887	7.887	0.000	0.000	0.000	0.000
42	A	160	ILE	0	0.011	0.003	37.590	0.300	0.300	0.000	0.000	0.000	0.000
43	A	161	GLN	0	0.005	0.000	37.447	0.410	0.410	0.000	0.000	0.000	0.000
44	A	162	GLN	0	-0.002	0.011	32.259	0.103	0.103	0.000	0.000	0.000	0.000
45	A	163	MET	0	0.012	0.018	33.307	0.316	0.316	0.000	0.000	0.000	0.000
46	A	164	SER	0	-0.005	0.006	32.521	0.446	0.446	0.000	0.000	0.000	0.000
47	A	165	ASN	0	-0.033	-0.038	32.324	0.413	0.413	0.000	0.000	0.000	0.000
48	A	166	THR	0	-0.018	-0.018	28.395	0.418	0.418	0.000	0.000	0.000	0.000
49	A	167	LEU	0	0.016	0.014	27.889	0.548	0.548	0.000	0.000	0.000	0.000
50	A	168	ASN	0	-0.002	0.008	27.915	0.501	0.501	0.000	0.000	0.000	0.000
51	A	169	LEU	0	0.015	0.011	24.860	0.397	0.397	0.000	0.000	0.000	0.000
52	A	170	LEU	0	0.000	0.001	22.436	0.695	0.695	0.000	0.000	0.000	0.000
53	A	171	THR	0	-0.042	-0.040	23.089	0.692	0.692	0.000	0.000	0.000	0.000
54	A	172	SER	0	-0.044	-0.006	22.678	0.130	0.130	0.000	0.000	0.000	0.000
55	A	173	ALA	0	0.056	0.030	19.565	0.639	0.639	0.000	0.000	0.000	0.000
56	A	174	ARG	1	0.875	0.935	18.621	-12.890	-12.890	0.000	0.000	0.000	0.000
57	A	175	SER	0	-0.001	-0.026	19.269	0.547	0.547	0.000	0.000	0.000	0.000
58	A	176	ASP	-1	-0.859	-0.908	17.992	16.037	16.037	0.000	0.000	0.000	0.000
59	A	177	MET	0	-0.013	-0.010	11.697	1.376	1.376	0.000	0.000	0.000	0.000
60	A	178	GLN	0	0.018	0.019	14.655	0.831	0.831	0.000	0.000	0.000	0.000
61	A	179	SER	0	-0.016	-0.012	16.643	0.198	0.198	0.000	0.000	0.000	0.000
62	A	180	LEU	0	-0.020	-0.007	9.919	0.499	0.499	0.000	0.000	0.000	0.000
63	A	181	GLN	0	-0.003	0.004	11.967	0.555	0.555	0.000	0.000	0.000	0.000
64	A	182	TYR	0	0.007	0.011	12.965	0.812	0.812	0.000	0.000	0.000	0.000
65	A	183	ARG	1	0.969	0.971	14.592	-18.867	-18.867	0.000	0.000	0.000	0.000
66	A	184	THR	0	-0.024	-0.012	8.113	1.092	1.092	0.000	0.000	0.000	0.000
67	A	185	ILE	0	-0.002	-0.009	11.149	0.740	0.740	0.000	0.000	0.000	0.000
68	A	186	SER	0	-0.024	0.006	12.582	-0.909	-0.909	0.000	0.000	0.000	0.000
69	A	187	GLY	0	0.025	0.011	12.869	-0.777	-0.777	0.000	0.000	0.000	0.000
70	A	188	ILE	0	-0.064	-0.031	7.628	0.384	0.384	0.000	0.000	0.000	0.000
71	A	189	SER	0	-0.057	-0.041	11.717	-1.149	-1.149	0.000	0.000	0.000	0.000
72	A	190	LEU	0	-0.058	-0.011	15.446	-1.087	-1.087	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:ASP)