FMO DATABASE

FMODB ID: 726RK

Calculation Name: 2UWI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UWI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8UYL3

Base Structure: X-ray

Registration Date: 2023-06-22

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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-889003.398501
FMO2-HF: Nuclear repulsion	834627.756504
FMO2-HF: Total energy	-54375.641997
FMO2-MP2: Total energy	-54516.654521

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:22:CYS)

Summations of interaction energy for fragment #1(A:22:CYS)

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.
-38.101	-24.751	16.774	-11.123	-19.001	0.001

Interaction energy analysis for fragmet #1(A:22:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.087 / q_NPA : -0.050

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	24	GLN	0	0.036	0.000	3.841	-0.046	1.535	-0.015	-0.685	-0.881	0.000
4	A	25	GLY	0	-0.005	-0.003	6.337	0.357	0.357	0.000	0.000	0.000	0.000
5	A	26	VAL	0	0.007	0.023	5.781	0.376	0.376	0.000	0.000	0.000	0.000
6	A	27	SER	0	-0.042	-0.030	2.435	-4.448	-2.126	2.123	-1.630	-2.816	-0.019
7	A	28	TYR	0	-0.003	0.003	3.162	-1.760	-0.136	0.330	-0.588	-1.366	-0.003
8	A	29	TYR	0	0.083	0.022	2.349	-2.133	2.433	8.199	-4.865	-7.900	-0.018
9	A	30	ASN	0	-0.006	-0.001	1.943	-15.806	-18.137	6.170	-0.665	-3.173	0.042
10	A	31	SER	0	0.034	-0.021	3.664	-0.631	-0.207	0.025	0.009	-0.458	0.001
11	A	32	GLN	0	-0.027	0.000	6.117	-1.739	-1.739	0.000	0.000	0.000	0.000
12	A	33	GLU	-1	-0.896	-0.953	4.293	-0.252	-0.144	-0.002	-0.028	-0.079	0.000
13	A	34	LEU	0	-0.045	0.003	3.802	-5.714	-2.841	-0.027	-1.606	-1.239	-0.009
16	A	38	LYS	1	0.993	0.994	3.777	0.043	2.226	-0.029	-1.065	-1.089	0.007
17	A	39	LEU	0	-0.062	-0.006	6.075	1.156	1.156	0.000	0.000	0.000	0.000
18	A	40	CYS	0	-0.071	-0.031	8.342	-0.096	-0.096	0.000	0.000	0.000	0.000
19	A	41	LYS	1	0.987	1.003	11.948	0.550	0.550	0.000	0.000	0.000	0.000
20	A	42	PRO	0	0.011	0.030	13.959	0.094	0.094	0.000	0.000	0.000	0.000
21	A	43	GLY	0	0.012	0.012	16.882	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	44	THR	0	-0.089	-0.068	15.576	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	45	TYR	0	0.018	0.014	15.901	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	46	SER	0	-0.013	-0.037	12.474	0.009	0.009	0.000	0.000	0.000	0.000
25	A	47	ASP	-1	-0.969	-0.979	14.307	0.239	0.239	0.000	0.000	0.000	0.000
26	A	48	HIS	0	0.028	0.016	14.314	0.126	0.126	0.000	0.000	0.000	0.000
27	A	49	ARG	1	0.912	0.950	9.461	-1.908	-1.908	0.000	0.000	0.000	0.000
28	A	51	ASP	-1	-0.812	-0.906	8.445	0.692	0.692	0.000	0.000	0.000	0.000
29	A	52	LYS	1	0.880	0.913	8.033	-1.202	-1.202	0.000	0.000	0.000	0.000
30	A	53	TYR	0	-0.049	-0.013	9.063	-0.577	-0.577	0.000	0.000	0.000	0.000
31	A	54	SER	0	-0.017	-0.001	11.080	-0.261	-0.261	0.000	0.000	0.000	0.000
32	A	55	ASP	-1	-0.808	-0.918	6.794	-2.202	-2.202	0.000	0.000	0.000	0.000
33	A	56	THR	0	-0.078	-0.072	7.977	0.530	0.530	0.000	0.000	0.000	0.000
34	A	57	ILE	0	0.018	0.029	10.031	-0.330	-0.330	0.000	0.000	0.000	0.000
35	A	59	GLY	0	0.051	0.042	15.061	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	60	HIS	0	-0.004	-0.020	18.791	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	61	CYS	0	-0.089	-0.014	19.730	0.052	0.052	0.000	0.000	0.000	0.000
38	A	62	PRO	0	0.026	0.023	22.571	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	63	SER	0	0.015	0.031	26.078	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	64	ASP	-1	-0.909	-0.959	29.061	0.027	0.027	0.000	0.000	0.000	0.000
41	A	65	THR	0	-0.055	-0.070	24.610	0.024	0.024	0.000	0.000	0.000	0.000
42	A	66	PHE	0	0.018	-0.005	21.654	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	67	THR	0	-0.025	-0.036	17.197	0.022	0.022	0.000	0.000	0.000	0.000
44	A	68	SER	0	0.042	0.014	18.707	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	69	ILE	0	-0.030	-0.004	13.458	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	70	TYR	0	0.042	0.016	9.802	0.102	0.102	0.000	0.000	0.000	0.000
47	A	71	ASN	0	-0.045	-0.025	11.315	0.209	0.209	0.000	0.000	0.000	0.000
48	A	72	ARG	1	0.976	0.987	7.870	-3.280	-3.280	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.013	-0.015	11.782	0.141	0.141	0.000	0.000	0.000	0.000
50	A	74	PRO	0	0.012	0.017	15.559	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	75	TRP	0	0.048	0.024	17.212	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	77	HIS	0	0.002	0.002	18.452	0.031	0.031	0.000	0.000	0.000	0.000
53	A	78	SER	0	0.050	0.019	23.415	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	79	CYS	0	-0.080	-0.018	27.116	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	80	ARG	1	0.800	0.915	28.460	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	81	GLY	0	0.048	0.015	31.279	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	82	PRO	0	0.005	-0.019	34.755	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	83	CYS	0	-0.011	0.006	31.265	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	84	GLY	0	0.038	0.021	38.062	0.006	0.006	0.000	0.000	0.000	0.000
60	A	85	THR	0	0.006	-0.011	41.860	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	86	ASN	0	-0.012	0.006	43.667	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	87	ARG	1	0.847	0.908	38.415	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	88	VAL	0	0.030	0.023	38.143	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	89	GLU	-1	-0.845	-0.941	34.020	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	90	VAL	0	-0.042	-0.017	32.157	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	91	THR	0	-0.017	-0.004	27.542	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	92	PRO	0	0.094	0.065	30.018	0.014	0.014	0.000	0.000	0.000	0.000
68	A	94	THR	0	-0.024	-0.041	25.745	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	95	PRO	0	0.085	0.036	23.026	0.008	0.008	0.000	0.000	0.000	0.000
70	A	96	THR	0	-0.018	-0.012	20.175	0.003	0.003	0.000	0.000	0.000	0.000
71	A	97	THR	0	-0.039	0.006	21.841	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	98	ASN	0	0.090	0.060	24.496	0.011	0.011	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.861	0.923	26.367	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	100	ILE	0	-0.053	-0.031	27.626	0.015	0.015	0.000	0.000	0.000	0.000
75	A	102	HIS	0	-0.023	-0.012	31.972	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	103	CYS	0	-0.020	0.016	36.658	0.001	0.001	0.000	0.000	0.000	0.000
77	A	104	ASP	-1	-0.753	-0.878	40.215	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	105	SER	0	0.014	-0.008	42.803	0.002	0.002	0.000	0.000	0.000	0.000
79	A	106	ASN	0	-0.049	-0.015	44.180	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	107	SER	0	-0.056	-0.023	43.512	0.005	0.005	0.000	0.000	0.000	0.000
81	A	108	TYR	0	0.001	0.012	41.231	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	109	CYS	0	-0.094	-0.050	31.911	0.016	0.016	0.000	0.000	0.000	0.000
83	A	110	LEU	0	0.012	-0.010	39.346	0.000	0.000	0.000	0.000	0.000	0.000
84	A	111	LEU	0	0.015	0.010	35.033	0.004	0.004	0.000	0.000	0.000	0.000
85	A	112	LYS	1	0.991	0.983	32.147	0.000	0.000	0.000	0.000	0.000	0.000
86	A	113	ALA	0	0.003	0.014	29.850	0.011	0.011	0.000	0.000	0.000	0.000
87	A	114	SER	0	0.000	-0.020	24.853	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	115	ASP	-1	-0.783	-0.886	25.384	0.025	0.025	0.000	0.000	0.000	0.000
89	A	116	GLY	0	0.008	0.006	26.545	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	117	ASN	0	-0.002	0.018	29.838	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	119	VAL	0	0.000	0.005	34.539	0.000	0.000	0.000	0.000	0.000	0.000
92	A	120	THR	0	0.018	-0.005	36.896	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	122	ALA	0	0.035	0.021	42.147	0.003	0.003	0.000	0.000	0.000	0.000
94	A	123	PRO	0	0.002	0.018	45.214	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	124	LYS	1	0.822	0.905	43.506	0.015	0.015	0.000	0.000	0.000	0.000
96	A	125	THR	0	-0.020	-0.006	47.982	0.000	0.000	0.000	0.000	0.000	0.000
97	A	126	LYS	1	0.960	0.982	51.172	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	127	CYS	0	-0.048	-0.022	49.904	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	128	GLY	0	0.054	0.020	55.911	0.000	0.000	0.000	0.000	0.000	0.000
100	A	129	ARG	1	0.990	0.979	59.625	0.002	0.002	0.000	0.000	0.000	0.000
101	A	130	GLY	0	0.060	0.033	62.422	0.001	0.001	0.000	0.000	0.000	0.000
102	A	131	TYR	0	-0.034	-0.011	57.489	0.000	0.000	0.000	0.000	0.000	0.000
103	A	132	GLY	0	0.017	0.007	56.092	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	133	LYS	1	0.857	0.930	46.268	0.017	0.017	0.000	0.000	0.000	0.000
105	A	134	LYS	1	0.874	0.933	50.461	0.007	0.007	0.000	0.000	0.000	0.000
106	A	135	GLY	0	0.038	0.008	47.220	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	136	GLU	-1	-0.821	-0.917	42.466	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	137	ASP	-1	-0.822	-0.919	43.596	0.005	0.005	0.000	0.000	0.000	0.000
109	A	138	GLU	-1	-0.917	-0.960	36.753	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	139	MET	0	-0.058	-0.009	38.539	0.002	0.002	0.000	0.000	0.000	0.000
111	A	140	GLY	0	0.003	-0.002	40.360	0.001	0.001	0.000	0.000	0.000	0.000
112	A	141	ASN	0	0.040	0.019	41.591	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	142	THR	0	-0.026	-0.022	45.270	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	143	ILE	0	0.050	0.046	46.269	0.003	0.003	0.000	0.000	0.000	0.000
115	A	145	LYS	1	0.951	0.983	53.567	0.018	0.018	0.000	0.000	0.000	0.000
116	A	146	LYS	1	0.993	0.990	55.969	0.001	0.001	0.000	0.000	0.000	0.000
117	A	147	CYS	0	-0.066	-0.038	59.589	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	148	ARG	1	1.003	1.011	59.568	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:CYS)