FMO DATABASE

FMODB ID: 9G942

Calculation Name: 1XOU-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XOU

Chain ID: B

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	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	84
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-467921.250903
FMO2-HF: Nuclear repulsion	435074.275296
FMO2-HF: Total energy	-32846.975607
FMO2-MP2: Total energy	-32945.353094

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(B:2:GLY)

Summations of interaction energy for fragment #1(B:2:GLY)

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.
2.675	5.243	0.346	-1.08	-1.832	0.001

Interaction energy analysis for fragmet #1(B:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.019

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	B	4	VAL	0	0.056	0.025	3.673	0.051	1.020	0.009	-0.406	-0.572	0.001
4	B	5	SER	0	0.017	0.007	2.417	-0.172	0.862	0.335	-0.515	-0.853	0.000
5	B	6	GLN	0	0.018	0.015	3.762	0.296	0.861	0.002	-0.159	-0.407	0.000
6	B	7	THR	0	-0.025	-0.014	5.540	0.674	0.674	0.000	0.000	0.000	0.000
7	B	8	ARG	1	0.998	1.004	7.508	1.007	1.007	0.000	0.000	0.000	0.000
8	B	9	ASN	0	0.003	-0.016	6.697	0.140	0.140	0.000	0.000	0.000	0.000
9	B	10	LYS	1	0.961	0.978	9.416	0.414	0.414	0.000	0.000	0.000	0.000
10	B	11	GLU	-1	-0.849	-0.905	11.587	-0.441	-0.441	0.000	0.000	0.000	0.000
11	B	12	LEU	0	-0.053	-0.026	12.326	0.066	0.066	0.000	0.000	0.000	0.000
12	B	13	LEU	0	0.017	0.010	12.523	0.045	0.045	0.000	0.000	0.000	0.000
13	B	14	ASP	-1	-0.828	-0.885	15.391	-0.139	-0.139	0.000	0.000	0.000	0.000
14	B	15	LYS	1	0.907	0.934	15.604	0.366	0.366	0.000	0.000	0.000	0.000
15	B	16	LYS	1	0.935	0.965	16.485	0.199	0.199	0.000	0.000	0.000	0.000
16	B	17	ILE	0	0.030	0.017	18.252	0.016	0.016	0.000	0.000	0.000	0.000
17	B	18	ARG	1	0.884	0.920	20.553	0.144	0.144	0.000	0.000	0.000	0.000
18	B	19	SER	0	-0.064	-0.032	22.537	0.006	0.006	0.000	0.000	0.000	0.000
19	B	20	GLU	-1	-0.885	-0.941	23.957	-0.063	-0.063	0.000	0.000	0.000	0.000
20	B	21	ILE	0	-0.042	-0.014	25.338	0.009	0.009	0.000	0.000	0.000	0.000
21	B	22	GLU	-1	-0.826	-0.906	27.413	-0.063	-0.063	0.000	0.000	0.000	0.000
22	B	23	ALA	0	-0.024	-0.004	28.556	0.005	0.005	0.000	0.000	0.000	0.000
23	B	24	ILE	0	0.049	0.029	28.815	0.005	0.005	0.000	0.000	0.000	0.000
24	B	25	LYS	1	0.818	0.883	30.702	0.064	0.064	0.000	0.000	0.000	0.000
25	B	26	LYS	1	0.916	0.960	31.153	0.074	0.074	0.000	0.000	0.000	0.000
26	B	27	ILE	0	0.027	0.020	33.660	0.003	0.003	0.000	0.000	0.000	0.000
27	B	28	ILE	0	-0.026	-0.023	34.983	0.003	0.003	0.000	0.000	0.000	0.000
28	B	29	ALA	0	-0.022	-0.004	37.650	0.002	0.002	0.000	0.000	0.000	0.000
29	B	30	GLU	-1	-0.915	-0.966	37.844	-0.042	-0.042	0.000	0.000	0.000	0.000
30	B	31	PHE	0	-0.019	-0.018	39.471	0.002	0.002	0.000	0.000	0.000	0.000
31	B	32	ASP	-1	-0.863	-0.913	42.456	-0.022	-0.022	0.000	0.000	0.000	0.000
32	B	33	VAL	0	0.044	0.033	44.081	0.001	0.001	0.000	0.000	0.000	0.000
33	B	34	VAL	0	-0.039	-0.002	43.224	0.002	0.002	0.000	0.000	0.000	0.000
34	B	35	LYS	1	0.822	0.903	45.963	0.023	0.023	0.000	0.000	0.000	0.000
35	B	36	GLU	-1	-0.886	-0.957	48.418	-0.024	-0.024	0.000	0.000	0.000	0.000
36	B	37	SER	0	-0.007	-0.014	48.789	0.001	0.001	0.000	0.000	0.000	0.000
37	B	38	VAL	0	-0.022	-0.010	49.941	0.001	0.001	0.000	0.000	0.000	0.000
38	B	39	ASN	0	-0.041	-0.023	51.890	0.001	0.001	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.916	-0.951	53.871	-0.019	-0.019	0.000	0.000	0.000	0.000
40	B	41	LEU	0	-0.066	-0.039	52.977	0.001	0.001	0.000	0.000	0.000	0.000
41	B	42	SER	0	0.007	-0.011	56.110	0.001	0.001	0.000	0.000	0.000	0.000
42	B	43	GLU	-1	-0.821	-0.885	58.351	-0.012	-0.012	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.851	0.926	57.823	0.015	0.015	0.000	0.000	0.000	0.000
44	B	45	ALA	0	0.005	-0.009	59.699	0.000	0.000	0.000	0.000	0.000	0.000
45	B	46	LYS	1	0.736	0.870	61.646	0.012	0.012	0.000	0.000	0.000	0.000
46	B	47	THR	0	-0.012	-0.012	64.744	0.000	0.000	0.000	0.000	0.000	0.000
47	B	48	ASP	-1	-0.844	-0.928	61.742	-0.011	-0.011	0.000	0.000	0.000	0.000
48	B	49	PRO	0	0.037	0.008	62.987	0.000	0.000	0.000	0.000	0.000	0.000
49	B	50	GLN	0	-0.031	-0.018	59.684	0.000	0.000	0.000	0.000	0.000	0.000
50	B	51	ALA	0	-0.003	-0.011	58.335	0.000	0.000	0.000	0.000	0.000	0.000
51	B	52	ALA	0	0.017	0.010	58.096	0.000	0.000	0.000	0.000	0.000	0.000
52	B	53	GLU	-1	-0.879	-0.937	58.402	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	54	LYN	0	-0.004	0.017	54.581	0.000	0.000	0.000	0.000	0.000	0.000
54	B	55	LEU	0	0.022	0.007	54.089	0.000	0.000	0.000	0.000	0.000	0.000
55	B	56	ASN	0	-0.006	0.008	54.360	0.000	0.000	0.000	0.000	0.000	0.000
56	B	57	LYS	1	0.803	0.902	52.992	0.006	0.006	0.000	0.000	0.000	0.000
57	B	58	LEU	0	0.033	0.013	48.502	0.000	0.000	0.000	0.000	0.000	0.000
58	B	59	ILE	0	-0.020	-0.011	50.210	0.000	0.000	0.000	0.000	0.000	0.000
59	B	60	GLU	-1	-0.849	-0.904	51.385	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	61	GLY	0	0.052	0.028	48.769	0.001	0.001	0.000	0.000	0.000	0.000
61	B	62	TYR	0	-0.015	-0.026	43.863	0.000	0.000	0.000	0.000	0.000	0.000
62	B	63	THR	0	-0.083	-0.048	47.287	0.001	0.001	0.000	0.000	0.000	0.000
63	B	64	TYR	0	-0.049	-0.032	48.156	0.001	0.001	0.000	0.000	0.000	0.000
64	B	65	GLY	0	0.027	0.030	47.722	0.001	0.001	0.000	0.000	0.000	0.000
65	B	66	GLU	-1	-0.818	-0.924	43.612	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	67	GLU	-1	-0.860	-0.924	42.609	-0.011	-0.011	0.000	0.000	0.000	0.000
67	B	68	ARG	1	0.828	0.914	42.140	0.001	0.001	0.000	0.000	0.000	0.000
68	B	69	LYS	1	0.843	0.920	41.184	0.002	0.002	0.000	0.000	0.000	0.000
69	B	70	LEU	0	-0.027	-0.016	37.858	0.001	0.001	0.000	0.000	0.000	0.000
70	B	71	TYR	0	-0.021	-0.011	37.441	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	72	ASP	-1	-0.804	-0.895	37.915	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	73	SER	0	-0.052	-0.003	34.901	0.001	0.001	0.000	0.000	0.000	0.000
73	B	74	ALA	0	-0.037	-0.028	33.139	0.001	0.001	0.000	0.000	0.000	0.000
74	B	75	LEU	0	0.016	0.016	33.061	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	76	SER	0	0.046	0.008	34.316	0.002	0.002	0.000	0.000	0.000	0.000
76	B	77	LYS	1	0.851	0.925	29.465	0.007	0.007	0.000	0.000	0.000	0.000
77	B	78	ILE	0	0.005	0.002	29.155	0.001	0.001	0.000	0.000	0.000	0.000
78	B	79	GLU	-1	-0.898	-0.955	30.367	0.005	0.005	0.000	0.000	0.000	0.000
79	B	80	LYS	1	0.926	0.966	28.055	-0.023	-0.023	0.000	0.000	0.000	0.000
80	B	81	LEU	0	-0.020	-0.008	24.852	0.004	0.004	0.000	0.000	0.000	0.000
81	B	82	ILE	0	-0.002	0.006	26.780	0.002	0.002	0.000	0.000	0.000	0.000
82	B	83	GLU	-1	-0.919	-0.931	28.881	0.041	0.041	0.000	0.000	0.000	0.000
83	B	84	THR	0	-0.107	-0.028	24.231	0.005	0.005	0.000	0.000	0.000	0.000
84	B	85	LEU	0	-0.133	-0.103	22.929	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:GLY)