FMO DATABASE

FMODB ID: 2N37R

Calculation Name: 1UXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UXZ

Chain ID: A

ChEMBL ID:

UniProt ID: O07653

Base Structure: X-ray

Registration Date: 2023-09-23

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1060511.3141
FMO2-HF: Nuclear repulsion	1012667.337896
FMO2-HF: Total energy	-47843.976203
FMO2-MP2: Total energy	-47986.075315

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:1:MET)

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

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.
-26.618	-24.725	15.339	-7.712	-9.518	0.043

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.039

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	3	ILE	0	-0.085	-0.038	3.221	-3.709	0.115	0.084	-1.874	-2.034	-0.001
4	A	4	ALA	0	0.039	0.008	5.241	0.441	0.563	-0.001	-0.005	-0.116	0.000
5	A	5	THR	0	-0.018	-0.010	8.228	-0.208	-0.208	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.009	0.003	10.779	0.120	0.120	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.006	-0.002	14.273	-0.104	-0.104	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.005	0.008	17.324	0.045	0.045	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.808	-0.916	19.866	-0.599	-0.599	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.917	-0.951	18.622	-0.634	-0.634	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.042	-0.012	20.123	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.006	-0.010	22.018	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.075	-0.040	23.621	0.034	0.034	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.053	0.030	25.359	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.038	-0.017	27.766	0.032	0.032	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.035	0.010	29.940	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.024	0.019	27.004	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.050	-0.030	29.454	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.041	-0.026	25.220	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.835	-0.902	27.269	-0.306	-0.306	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.016	-0.018	26.789	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.005	0.017	21.966	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.029	-0.031	25.359	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.755	-0.825	18.867	-0.647	-0.647	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.008	-0.024	18.018	0.020	0.020	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.043	-0.023	18.939	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.046	-0.002	19.910	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.016	0.013	21.568	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.889	0.929	22.633	0.485	0.485	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.017	-0.010	22.171	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.018	-0.011	23.091	0.037	0.037	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.075	0.016	24.876	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.042	-0.035	27.618	0.012	0.012	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.007	0.022	24.553	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.895	-0.962	28.760	-0.219	-0.219	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.045	-0.023	29.974	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.079	-0.054	29.942	0.014	0.014	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.745	-0.860	28.701	-0.261	-0.261	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.052	-0.043	25.761	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.014	0.008	22.001	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.002	-0.005	22.341	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.007	-0.031	17.515	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.009	0.003	18.257	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.010	-0.003	19.917	0.024	0.024	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.036	-0.014	15.281	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.013	-0.001	15.257	-0.074	-0.074	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.011	0.014	9.436	-0.099	-0.099	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.058	-0.032	9.092	0.324	0.324	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.009	0.014	8.456	-0.090	-0.090	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.014	0.004	5.730	0.108	0.176	-0.001	-0.004	-0.062	0.000
51	A	51	SER	0	0.021	0.000	8.759	0.241	0.241	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.012	0.013	10.616	-0.146	-0.146	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.015	0.015	11.643	0.179	0.179	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.045	-0.015	9.182	-0.173	-0.173	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.037	-0.041	6.284	0.285	0.285	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.004	-0.005	6.473	0.318	0.318	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.014	-0.008	7.768	-0.625	-0.625	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.802	-0.892	7.663	-2.272	-2.272	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.001	-0.036	11.233	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.770	0.872	14.674	0.784	0.784	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.041	0.001	16.287	0.041	0.041	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.026	0.020	19.754	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.012	-0.025	23.177	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.047	0.001	26.143	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.021	-0.020	29.605	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.009	0.017	26.998	0.013	0.013	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.022	-0.012	27.581	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.029	0.033	26.051	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.036	-0.034	23.494	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.032	0.010	18.334	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.005	-0.022	21.195	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.010	0.012	13.588	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.890	-0.974	18.621	-0.256	-0.256	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.736	-0.839	18.421	-0.376	-0.376	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.023	-0.025	20.737	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.006	-0.005	22.781	0.028	0.028	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.013	0.017	24.686	0.023	0.023	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.072	-0.015	24.624	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.025	-0.020	20.395	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.040	0.006	21.378	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.056	-0.029	15.948	0.058	0.058	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.004	-0.006	17.488	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.030	-0.012	18.469	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.026	0.000	15.934	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.023	0.010	19.938	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.002	-0.008	20.569	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.033	0.000	20.852	0.035	0.035	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.032	0.002	23.759	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.059	-0.051	22.096	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.010	0.008	25.036	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.003	-0.006	27.349	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	TRP	0	0.038	0.014	26.693	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.052	0.025	25.434	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.036	0.003	24.240	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.025	0.011	19.528	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.027	-0.012	18.067	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.014	-0.004	11.691	0.009	0.009	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.012	0.026	14.926	0.056	0.056	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.017	-0.010	10.922	-0.169	-0.169	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.017	0.013	12.480	0.091	0.091	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.013	0.011	10.039	-0.179	-0.179	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.000	0.015	11.701	0.104	0.104	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.007	-0.011	12.078	0.065	0.065	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.010	0.011	10.778	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.016	-0.002	13.421	0.122	0.122	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.009	0.004	12.930	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.016	0.010	12.727	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.038	-0.025	13.182	-0.084	-0.084	0.000	0.000	0.000	0.000
109	A	109	HIS	1	0.819	0.884	13.981	0.239	0.239	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.031	-0.016	15.516	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.030	0.018	12.629	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.033	0.009	18.095	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.032	-0.009	17.354	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.923	0.982	21.355	0.279	0.279	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.057	0.029	24.099	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.067	-0.030	24.992	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.021	0.015	27.274	0.026	0.026	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.085	0.057	27.285	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.029	0.014	28.696	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.080	-0.051	21.434	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.002	0.012	24.303	0.020	0.020	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.024	-0.024	17.590	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.009	-0.007	18.306	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.060	0.029	11.451	-0.109	-0.109	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.008	0.002	12.793	0.042	0.042	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.795	0.897	6.827	2.363	2.363	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.023	0.032	7.893	0.141	0.141	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.029	-0.035	3.435	-2.641	-2.249	0.010	-0.144	-0.258	0.000
129	A	129	LYS	1	0.935	0.955	2.229	-17.318	-20.992	15.203	-5.071	-6.457	0.049
130	A	130	THR	0	-0.001	-0.011	3.197	-2.756	-1.714	0.045	-0.613	-0.474	-0.005
131	A	131	HIS	0	0.027	0.040	5.393	0.883	1.002	-0.001	-0.001	-0.117	0.000

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