FMO DATABASE

FMODB ID: 2JN1R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-889273.405111
FMO2-HF: Nuclear repulsion	834897.296084
FMO2-HF: Total energy	-54376.109028
FMO2-MP2: Total energy	-54517.115856

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.
-36.576	-23.876	17.028	-10.653	-19.075	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 : -0.091 / q_NPA : -0.048

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	0.030	-0.001	3.841	-0.052	1.568	-0.015	-0.697	-0.908	0.000
4	A	25	GLY	0	-0.003	-0.002	6.248	0.345	0.345	0.000	0.000	0.000	0.000
5	A	26	VAL	0	0.006	0.022	5.782	0.361	0.361	0.000	0.000	0.000	0.000
6	A	27	SER	0	-0.035	-0.026	2.309	-4.067	-1.719	1.573	-1.471	-2.450	-0.014
7	A	28	TYR	0	0.011	0.008	3.146	-2.086	-0.413	0.361	-0.562	-1.473	-0.003
8	A	29	TYR	0	0.085	0.018	2.353	-1.814	2.376	9.008	-4.984	-8.215	-0.020
9	A	30	ASN	0	-0.008	-0.020	1.945	-15.209	-17.801	6.133	-0.342	-3.198	0.041
10	A	31	SER	0	0.031	-0.021	3.664	-0.514	-0.089	0.025	0.009	-0.459	0.001
11	A	32	GLN	0	-0.023	0.005	6.117	-1.660	-1.660	0.000	0.000	0.000	0.000
12	A	33	GLU	-1	-0.848	-0.918	4.226	-0.091	0.034	-0.001	-0.035	-0.088	0.000
13	A	34	LEU	0	-0.042	-0.002	3.802	-5.602	-2.844	-0.027	-1.536	-1.196	-0.008
16	A	38	LYS	1	0.955	0.964	3.777	0.559	2.712	-0.029	-1.035	-1.088	0.006
17	A	39	LEU	0	-0.061	-0.008	6.109	1.180	1.180	0.000	0.000	0.000	0.000
18	A	40	CYS	0	-0.061	-0.026	8.385	-0.094	-0.094	0.000	0.000	0.000	0.000
19	A	41	LYS	1	0.980	1.004	11.989	0.460	0.460	0.000	0.000	0.000	0.000
20	A	42	PRO	0	0.007	0.022	13.924	0.093	0.093	0.000	0.000	0.000	0.000
21	A	43	GLY	0	0.017	0.011	16.850	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	44	THR	0	-0.089	-0.071	15.770	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	45	TYR	0	-0.026	-0.022	15.966	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	46	SER	0	-0.010	-0.034	12.457	0.012	0.012	0.000	0.000	0.000	0.000
25	A	47	ASP	-1	-0.890	-0.924	14.304	0.243	0.243	0.000	0.000	0.000	0.000
26	A	48	HIS	0	0.004	-0.001	14.314	0.113	0.113	0.000	0.000	0.000	0.000
27	A	49	ARG	1	0.924	0.959	9.469	-1.865	-1.865	0.000	0.000	0.000	0.000
28	A	51	ASP	-1	-0.789	-0.900	8.445	0.673	0.673	0.000	0.000	0.000	0.000
29	A	52	LYS	1	0.838	0.896	7.728	-1.186	-1.186	0.000	0.000	0.000	0.000
30	A	53	TYR	0	-0.037	-0.007	9.063	-0.586	-0.586	0.000	0.000	0.000	0.000
31	A	54	SER	0	-0.026	-0.006	11.116	-0.252	-0.252	0.000	0.000	0.000	0.000
32	A	55	ASP	-1	-0.798	-0.904	6.759	-2.180	-2.180	0.000	0.000	0.000	0.000
33	A	56	THR	0	-0.067	-0.062	8.001	0.529	0.529	0.000	0.000	0.000	0.000
34	A	57	ILE	0	0.020	0.030	10.031	-0.330	-0.330	0.000	0.000	0.000	0.000
35	A	59	GLY	0	0.048	0.041	15.100	-0.079	-0.079	0.000	0.000	0.000	0.000
36	A	60	HIS	0	-0.006	-0.023	18.832	0.005	0.005	0.000	0.000	0.000	0.000
37	A	61	CYS	0	-0.096	-0.017	19.728	0.054	0.054	0.000	0.000	0.000	0.000
38	A	62	PRO	0	0.018	0.019	22.615	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	63	SER	0	0.008	-0.015	26.123	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	64	ASP	-1	-0.903	-0.939	29.105	0.037	0.037	0.000	0.000	0.000	0.000
41	A	65	THR	0	-0.049	-0.042	24.659	0.027	0.027	0.000	0.000	0.000	0.000
42	A	66	PHE	0	0.011	-0.004	21.719	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	67	THR	0	-0.019	-0.032	17.121	0.027	0.027	0.000	0.000	0.000	0.000
44	A	68	SER	0	0.032	0.008	18.686	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	69	ILE	0	-0.019	-0.001	13.377	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	70	TYR	0	0.043	0.016	9.735	0.063	0.063	0.000	0.000	0.000	0.000
47	A	71	ASN	0	-0.060	-0.036	11.300	0.214	0.214	0.000	0.000	0.000	0.000
48	A	72	ARG	1	0.943	0.975	7.654	-3.670	-3.670	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.009	-0.009	11.780	0.182	0.182	0.000	0.000	0.000	0.000
50	A	74	PRO	0	-0.003	0.011	15.556	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	75	TRP	0	0.053	0.030	17.209	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	77	HIS	0	0.002	0.007	18.642	0.027	0.027	0.000	0.000	0.000	0.000
53	A	78	SER	0	0.048	0.018	23.412	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	79	CYS	0	-0.059	-0.005	27.110	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	80	ARG	1	0.813	0.916	28.550	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	81	GLY	0	0.058	0.012	31.269	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	82	PRO	0	0.015	-0.014	34.743	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	83	CYS	0	-0.024	0.007	31.243	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	84	GLY	0	0.044	0.026	38.044	0.006	0.006	0.000	0.000	0.000	0.000
60	A	85	THR	0	0.011	-0.008	41.842	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	86	ASN	0	-0.028	-0.011	43.243	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	87	ARG	1	0.859	0.915	38.344	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	88	VAL	0	0.033	0.027	38.068	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	89	GLU	-1	-0.796	-0.900	34.114	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	90	VAL	0	-0.032	-0.015	32.329	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	91	THR	0	-0.020	-0.005	27.511	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	92	PRO	0	0.067	0.048	30.129	0.014	0.014	0.000	0.000	0.000	0.000
68	A	94	THR	0	-0.016	-0.032	25.698	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	95	PRO	0	0.083	0.033	22.988	0.009	0.009	0.000	0.000	0.000	0.000
70	A	96	THR	0	-0.018	-0.007	20.174	0.006	0.006	0.000	0.000	0.000	0.000
71	A	97	THR	0	-0.039	-0.005	21.810	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	98	ASN	0	0.064	0.046	24.468	0.014	0.014	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.821	0.898	26.347	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	100	ILE	0	-0.058	-0.037	27.278	0.015	0.015	0.000	0.000	0.000	0.000
75	A	102	HIS	0	-0.030	-0.020	31.897	0.000	0.000	0.000	0.000	0.000	0.000
76	A	103	CYS	0	-0.032	0.008	36.580	0.001	0.001	0.000	0.000	0.000	0.000
77	A	104	ASP	-1	-0.747	-0.866	40.138	0.000	0.000	0.000	0.000	0.000	0.000
78	A	105	SER	0	0.037	0.007	42.722	0.001	0.001	0.000	0.000	0.000	0.000
79	A	106	ASN	0	-0.101	-0.046	44.097	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	107	SER	0	-0.042	-0.027	43.486	0.005	0.005	0.000	0.000	0.000	0.000
81	A	108	TYR	0	-0.024	-0.006	41.156	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	109	CYS	0	-0.095	-0.051	31.838	0.016	0.016	0.000	0.000	0.000	0.000
83	A	110	LEU	0	0.017	-0.001	39.275	0.000	0.000	0.000	0.000	0.000	0.000
84	A	111	LEU	0	0.010	0.008	35.212	0.005	0.005	0.000	0.000	0.000	0.000
85	A	112	LYS	1	0.993	0.984	32.036	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	113	ALA	0	0.001	0.014	29.812	0.011	0.011	0.000	0.000	0.000	0.000
87	A	114	SER	0	0.033	-0.004	25.242	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	115	ASP	-1	-0.815	-0.899	25.342	0.048	0.048	0.000	0.000	0.000	0.000
89	A	116	GLY	0	0.014	0.009	26.474	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	117	ASN	0	-0.009	0.008	29.764	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	119	VAL	0	0.003	0.005	34.373	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	120	THR	0	0.031	0.012	36.832	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	122	ALA	0	0.028	0.020	42.077	0.003	0.003	0.000	0.000	0.000	0.000
94	A	123	PRO	0	0.021	0.018	45.141	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	124	LYS	1	0.799	0.889	42.451	0.003	0.003	0.000	0.000	0.000	0.000
96	A	125	THR	0	-0.016	-0.005	47.907	0.000	0.000	0.000	0.000	0.000	0.000
97	A	126	LYS	1	0.969	0.985	51.098	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	127	CYS	0	-0.054	-0.023	49.829	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	128	GLY	0	0.062	0.026	55.834	0.000	0.000	0.000	0.000	0.000	0.000
100	A	129	ARG	1	0.997	0.984	59.548	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	130	GLY	0	0.057	0.030	62.353	0.001	0.001	0.000	0.000	0.000	0.000
102	A	131	TYR	0	-0.035	-0.017	57.454	0.000	0.000	0.000	0.000	0.000	0.000
103	A	132	GLY	0	0.017	0.009	56.011	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	133	LYS	1	0.837	0.895	46.468	0.006	0.006	0.000	0.000	0.000	0.000
105	A	134	LYS	1	0.885	0.938	50.464	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	135	GLY	0	0.044	0.010	47.141	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	136	GLU	-1	-0.803	-0.881	42.843	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	137	ASP	-1	-0.812	-0.910	43.511	0.015	0.015	0.000	0.000	0.000	0.000
109	A	138	GLU	-1	-0.924	-0.965	37.025	0.013	0.013	0.000	0.000	0.000	0.000
110	A	139	MET	0	-0.044	0.000	38.467	0.002	0.002	0.000	0.000	0.000	0.000
111	A	140	GLY	0	0.004	0.003	40.288	0.001	0.001	0.000	0.000	0.000	0.000
112	A	141	ASN	0	0.047	0.020	41.516	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	142	THR	0	-0.009	-0.010	45.196	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	143	ILE	0	0.043	0.042	46.138	0.003	0.003	0.000	0.000	0.000	0.000
115	A	145	LYS	1	0.930	0.976	53.490	0.011	0.011	0.000	0.000	0.000	0.000
116	A	146	LYS	1	0.985	0.989	55.893	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	147	CYS	0	-0.064	-0.037	59.480	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	148	ARG	1	1.009	1.013	59.325	0.003	0.003	0.000	0.000	0.000	0.000

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