FMO DATABASE

FMODB ID: 6NYQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-890201.471828
FMO2-HF: Nuclear repulsion	835825.13203
FMO2-HF: Total energy	-54376.339797
FMO2-MP2: Total energy	-54517.370997

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.
-36.651	-26.143	18.298	-10.077	-18.733	0.003

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 : -0.074 / q_NPA : -0.047

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	0.025	-0.005	3.842	-0.245	1.183	-0.006	-0.534	-0.889	0.002
4	A	25	GLY	0	-0.004	-0.001	6.089	0.485	0.485	0.000	0.000	0.000	0.000
5	A	26	VAL	0	0.004	0.018	6.044	0.420	0.420	0.000	0.000	0.000	0.000
6	A	27	SER	0	-0.061	-0.037	2.425	-4.277	-2.203	2.135	-1.637	-2.572	-0.019
7	A	28	TYR	0	-0.022	-0.017	3.268	-1.669	-0.195	0.231	-0.418	-1.287	-0.001
8	A	29	TYR	0	0.081	0.027	2.279	-2.817	1.582	9.716	-5.467	-8.649	-0.015
9	A	30	ASN	0	-0.014	-0.030	1.935	-14.104	-17.777	6.256	0.362	-2.946	0.036
10	A	31	SER	0	0.036	-0.009	3.814	-1.322	-1.000	0.004	-0.005	-0.321	0.001
11	A	32	GLN	0	-0.024	0.010	6.263	-1.534	-1.534	0.000	0.000	0.000	0.000
12	A	33	GLU	-1	-0.853	-0.925	4.438	-0.179	-0.099	-0.002	-0.017	-0.061	0.000
13	A	34	LEU	0	-0.035	-0.003	3.861	-5.325	-2.868	-0.019	-1.363	-1.075	-0.006
16	A	38	LYS	1	0.950	0.962	3.858	1.382	3.329	-0.017	-0.998	-0.933	0.005
17	A	39	LEU	0	-0.041	-0.009	6.095	1.116	1.116	0.000	0.000	0.000	0.000
18	A	40	CYS	0	-0.072	-0.026	8.397	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	41	LYS	1	0.972	0.986	12.076	0.557	0.557	0.000	0.000	0.000	0.000
20	A	42	PRO	0	0.010	0.013	13.687	0.092	0.092	0.000	0.000	0.000	0.000
21	A	43	GLY	0	0.004	0.010	16.870	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	44	THR	0	-0.064	-0.044	15.915	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	45	TYR	0	-0.023	-0.016	15.987	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	46	SER	0	-0.007	-0.034	12.405	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	47	ASP	-1	-0.883	-0.908	14.253	0.159	0.159	0.000	0.000	0.000	0.000
26	A	48	HIS	0	0.005	0.002	14.535	0.100	0.100	0.000	0.000	0.000	0.000
27	A	49	ARG	1	0.943	0.966	9.552	-1.640	-1.640	0.000	0.000	0.000	0.000
28	A	51	ASP	-1	-0.757	-0.858	8.400	0.317	0.317	0.000	0.000	0.000	0.000
29	A	52	LYS	1	0.831	0.890	7.722	-1.028	-1.028	0.000	0.000	0.000	0.000
30	A	53	TYR	0	-0.033	-0.018	8.617	-0.743	-0.743	0.000	0.000	0.000	0.000
31	A	54	SER	0	-0.042	-0.029	10.376	-0.199	-0.199	0.000	0.000	0.000	0.000
32	A	55	ASP	-1	-0.809	-0.923	6.760	-3.219	-3.219	0.000	0.000	0.000	0.000
33	A	56	THR	0	-0.055	-0.043	7.969	0.583	0.583	0.000	0.000	0.000	0.000
34	A	57	ILE	0	0.018	0.026	10.124	-0.299	-0.299	0.000	0.000	0.000	0.000
35	A	59	GLY	0	0.044	0.040	14.972	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	60	HIS	0	0.009	-0.019	18.749	0.011	0.011	0.000	0.000	0.000	0.000
37	A	61	CYS	0	-0.114	-0.026	19.655	0.046	0.046	0.000	0.000	0.000	0.000
38	A	62	PRO	0	0.033	0.026	22.852	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	63	SER	0	-0.001	-0.025	26.444	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	64	ASP	-1	-0.899	-0.940	29.167	0.008	0.008	0.000	0.000	0.000	0.000
41	A	65	THR	0	-0.037	-0.023	24.587	0.026	0.026	0.000	0.000	0.000	0.000
42	A	66	PHE	0	0.008	-0.014	21.611	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	67	THR	0	-0.034	-0.044	16.950	0.034	0.034	0.000	0.000	0.000	0.000
44	A	68	SER	0	0.032	0.016	18.836	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	69	ILE	0	-0.035	-0.013	13.620	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	70	TYR	0	0.050	0.022	9.655	0.060	0.060	0.000	0.000	0.000	0.000
47	A	71	ASN	0	-0.063	-0.033	11.145	0.202	0.202	0.000	0.000	0.000	0.000
48	A	72	ARG	1	0.924	0.958	7.586	-3.252	-3.252	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.009	0.002	12.090	0.187	0.187	0.000	0.000	0.000	0.000
50	A	74	PRO	0	0.001	0.001	15.873	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	75	TRP	0	0.049	0.030	17.567	-0.057	-0.057	0.000	0.000	0.000	0.000
52	A	77	HIS	0	0.015	0.017	18.276	0.031	0.031	0.000	0.000	0.000	0.000
53	A	78	SER	0	0.041	0.014	23.141	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	79	CYS	0	-0.070	-0.018	26.930	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	80	ARG	1	0.814	0.910	28.349	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	81	GLY	0	0.060	0.027	31.338	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	82	PRO	0	0.017	-0.019	34.841	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	83	CYS	0	-0.015	0.014	31.080	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	84	GLY	0	0.042	0.035	37.857	0.005	0.005	0.000	0.000	0.000	0.000
60	A	85	THR	0	-0.005	-0.021	41.707	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	86	ASN	0	-0.013	0.001	43.274	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	87	ARG	1	0.850	0.919	38.419	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	88	VAL	0	0.029	0.021	37.875	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	89	GLU	-1	-0.780	-0.886	34.086	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	90	VAL	0	-0.012	-0.014	32.513	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	91	THR	0	-0.029	-0.013	27.638	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	92	PRO	0	0.056	0.048	30.364	0.013	0.013	0.000	0.000	0.000	0.000
68	A	94	THR	0	-0.001	-0.009	25.446	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	95	PRO	0	0.087	0.032	22.825	0.010	0.010	0.000	0.000	0.000	0.000
70	A	96	THR	0	-0.018	-0.008	20.288	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	97	THR	0	-0.023	-0.001	21.730	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	98	ASN	0	0.051	0.024	24.370	0.010	0.010	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.797	0.883	26.367	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	100	ILE	0	-0.057	-0.033	27.058	0.017	0.017	0.000	0.000	0.000	0.000
75	A	102	HIS	0	-0.024	-0.030	31.744	0.004	0.004	0.000	0.000	0.000	0.000
76	A	103	CYS	0	0.009	0.006	36.519	0.001	0.001	0.000	0.000	0.000	0.000
77	A	104	ASP	-1	-0.728	-0.844	40.151	0.002	0.002	0.000	0.000	0.000	0.000
78	A	105	SER	0	0.026	0.010	42.893	0.001	0.001	0.000	0.000	0.000	0.000
79	A	106	ASN	0	-0.118	-0.064	44.464	0.001	0.001	0.000	0.000	0.000	0.000
80	A	107	SER	0	-0.038	-0.034	43.695	0.005	0.005	0.000	0.000	0.000	0.000
81	A	108	TYR	0	-0.025	-0.015	41.426	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	109	CYS	0	-0.095	-0.054	31.816	0.016	0.016	0.000	0.000	0.000	0.000
83	A	110	LEU	0	0.019	0.016	39.435	0.001	0.001	0.000	0.000	0.000	0.000
84	A	111	LEU	0	0.011	0.002	34.985	0.006	0.006	0.000	0.000	0.000	0.000
85	A	112	LYS	1	0.887	0.934	31.792	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	113	ALA	0	0.019	0.015	29.442	0.011	0.011	0.000	0.000	0.000	0.000
87	A	114	SER	0	0.043	0.006	24.930	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	115	ASP	-1	-0.798	-0.879	25.369	0.048	0.048	0.000	0.000	0.000	0.000
89	A	116	GLY	0	0.034	0.019	26.321	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	117	ASN	0	0.013	0.017	29.575	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	119	VAL	0	0.015	0.014	34.110	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	120	THR	0	0.013	0.010	36.638	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	122	ALA	0	0.007	0.010	41.787	0.003	0.003	0.000	0.000	0.000	0.000
94	A	123	PRO	0	0.019	0.020	45.171	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	124	LYS	1	0.812	0.907	42.703	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	125	THR	0	-0.021	-0.007	48.012	0.000	0.000	0.000	0.000	0.000	0.000
97	A	126	LYS	1	0.976	0.994	51.095	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	127	CYS	0	-0.048	-0.025	49.556	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	128	GLY	0	0.072	0.035	56.092	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	129	ARG	1	0.986	0.973	59.882	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	130	GLY	0	0.059	0.034	62.743	0.001	0.001	0.000	0.000	0.000	0.000
102	A	131	TYR	0	-0.036	-0.024	57.745	0.000	0.000	0.000	0.000	0.000	0.000
103	A	132	GLY	0	0.025	0.013	56.103	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	133	LYS	1	0.852	0.903	46.902	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	134	LYS	1	0.882	0.951	50.575	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	135	GLY	0	0.061	0.017	47.221	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	136	GLU	-1	-0.815	-0.886	43.175	0.005	0.005	0.000	0.000	0.000	0.000
108	A	137	ASP	-1	-0.803	-0.904	43.175	0.029	0.029	0.000	0.000	0.000	0.000
109	A	138	GLU	-1	-0.931	-0.964	37.404	0.037	0.037	0.000	0.000	0.000	0.000
110	A	139	MET	0	-0.033	0.006	38.171	0.003	0.003	0.000	0.000	0.000	0.000
111	A	140	GLY	0	0.020	0.011	40.152	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	141	ASN	0	0.053	0.019	41.347	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	142	THR	0	-0.032	-0.029	45.010	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	143	ILE	0	0.046	0.046	45.928	0.003	0.003	0.000	0.000	0.000	0.000
115	A	145	LYS	1	0.885	0.929	53.247	0.000	0.000	0.000	0.000	0.000	0.000
116	A	146	LYS	1	0.991	1.002	55.839	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	147	CYS	0	-0.040	-0.020	59.432	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	148	ARG	1	0.974	0.995	59.742	-0.006	-0.006	0.000	0.000	0.000	0.000

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