FMO DATABASE

FMODB ID: 76V3K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1060396.335839
FMO2-HF: Nuclear repulsion	1012552.762622
FMO2-HF: Total energy	-47843.573217
FMO2-MP2: Total energy	-47985.671941

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.
-13.682	-7.078	4.447	-4.053	-6.997	0.007

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 : -0.008 / q_NPA : -0.021

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

Sort

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	-0.072	-0.030	3.130	-2.499	0.338	0.133	-1.198	-1.771	-0.003
4	A	4	ALA	0	0.031	0.002	5.475	-0.080	-0.080	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.013	-0.006	8.096	0.075	0.075	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.011	0.003	10.689	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.012	0.010	14.103	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.006	0.006	17.127	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.818	-0.933	20.011	-0.152	-0.152	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.925	-0.955	18.202	-0.218	-0.218	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.043	-0.013	19.987	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.015	-0.018	21.925	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.076	-0.040	23.660	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.063	0.044	25.393	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.056	-0.032	27.761	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.029	0.006	29.860	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.013	0.020	27.094	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.043	-0.031	29.727	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.060	-0.028	25.247	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.873	-0.922	27.525	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.030	-0.023	26.975	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.002	0.022	22.232	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.033	-0.037	25.544	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.763	-0.848	19.374	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.001	-0.021	18.267	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.038	-0.016	18.931	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.045	-0.001	19.901	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.014	0.010	21.557	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.922	0.944	22.472	0.132	0.132	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.013	0.003	22.313	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.019	-0.012	23.540	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.082	0.024	25.295	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.056	-0.041	28.014	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.006	0.036	24.670	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.911	-0.971	28.930	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.042	-0.030	29.927	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.064	-0.039	29.749	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.749	-0.865	28.652	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.055	-0.044	25.569	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.009	0.010	22.136	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.004	-0.004	22.523	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.014	-0.024	17.594	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.001	-0.005	18.493	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.009	-0.007	20.217	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.035	-0.012	15.343	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.014	-0.001	15.521	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.020	0.019	9.890	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.060	-0.035	9.061	0.173	0.173	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.009	0.014	8.744	0.095	0.095	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.001	0.001	5.893	-0.024	0.027	-0.001	-0.001	-0.048	0.000
51	A	51	SER	0	0.026	-0.003	9.141	0.032	0.032	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.010	0.016	10.621	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.016	0.017	11.769	0.046	0.046	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.028	-0.001	9.867	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.027	-0.035	6.309	0.080	0.080	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.013	-0.001	6.320	0.145	0.145	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.016	-0.006	7.579	-0.139	-0.139	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.855	-0.939	8.334	0.373	0.373	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.004	-0.042	11.478	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.765	0.880	15.018	0.051	0.051	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.046	0.005	16.923	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.021	0.015	20.325	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.006	-0.028	23.834	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.018	0.017	26.704	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.007	-0.025	30.227	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.011	0.019	27.387	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.023	-0.014	27.855	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.028	0.032	26.214	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.041	-0.034	23.477	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.012	0.017	18.144	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.002	-0.022	21.019	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.003	0.011	13.447	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.890	-0.975	18.457	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.745	-0.853	18.214	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.017	-0.024	20.628	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.010	-0.008	22.987	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.003	0.012	24.560	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.066	-0.012	24.515	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.026	-0.019	20.356	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.043	0.007	21.261	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.058	-0.033	15.852	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.006	-0.013	17.357	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.040	-0.013	18.339	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.018	-0.001	15.928	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.020	0.006	19.764	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.007	-0.010	20.848	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.040	0.001	21.257	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.039	0.001	24.165	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.069	-0.057	22.857	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.006	0.008	25.766	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.018	0.000	28.109	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	TRP	0	0.036	0.014	27.452	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.052	0.029	26.125	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.041	-0.001	25.175	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.013	0.020	20.398	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.036	-0.019	18.999	0.017	0.017	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.002	0.000	12.422	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.021	0.023	15.581	0.024	0.024	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.037	-0.002	11.090	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.001	0.039	12.326	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.009	-0.002	10.147	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.025	0.031	11.611	0.027	0.027	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.004	-0.008	12.028	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.021	0.003	10.763	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.007	-0.004	13.426	0.047	0.047	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.017	0.008	12.904	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.014	0.010	13.006	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.044	-0.027	13.394	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	HIS	1	0.820	0.891	14.199	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.026	-0.011	15.902	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.030	0.021	12.737	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.030	0.006	18.275	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.023	-0.005	17.526	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.971	1.001	21.169	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.038	0.019	23.908	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.077	-0.037	24.821	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.017	0.011	27.183	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.072	0.045	27.315	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.021	0.010	28.877	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.073	-0.045	21.492	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.019	0.022	24.765	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.036	-0.030	17.774	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.004	-0.010	18.764	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.044	0.019	11.910	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.002	0.011	12.707	0.040	0.040	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.868	0.945	7.229	0.064	0.064	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.029	0.036	7.700	0.098	0.098	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.041	-0.037	3.227	-0.399	-0.064	0.011	-0.113	-0.233	0.000
129	A	129	LYS	1	0.952	0.971	2.124	-9.043	-6.842	4.253	-2.061	-4.393	0.016
130	A	130	THR	0	-0.015	-0.009	3.154	-2.150	-0.970	0.051	-0.680	-0.552	-0.006
131	A	131	HIS	0	0.020	0.024	5.447	0.170	0.170	0.000	0.000	0.000	0.000

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