FMO DATABASE

FMODB ID: ZYRGN

Calculation Name: 4UU4-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UU4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HVV7

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	147
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1293264.685419
FMO2-HF: Nuclear repulsion	1237832.344826
FMO2-HF: Total energy	-55432.340593
FMO2-MP2: Total energy	-55596.984167

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:25:ACE )

Summations of interaction energy for fragment #1(A:25:ACE )

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.
-0.325	2.978	0.84	-1.558	-2.585	-0.008

Interaction energy analysis for fragmet #1(A:25:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.018

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	27	SER	0	0.021	0.002	3.885	0.330	0.908	0.002	-0.235	-0.345	0.000
4	A	28	ASP	-1	-0.794	-0.870	2.932	0.570	1.429	0.292	-0.406	-0.746	-0.003
5	A	29	ARG	1	0.922	0.957	4.979	0.918	1.039	0.000	-0.009	-0.112	0.000
6	A	30	GLU	-1	-0.931	-0.971	7.171	-0.382	-0.382	0.000	0.000	0.000	0.000
7	A	31	GLN	0	-0.038	0.005	8.906	0.110	0.110	0.000	0.000	0.000	0.000
8	A	32	PRO	0	0.002	-0.003	10.936	0.031	0.031	0.000	0.000	0.000	0.000
9	A	33	ILE	0	0.027	0.008	11.387	0.015	0.015	0.000	0.000	0.000	0.000
10	A	34	ARG	1	0.910	0.962	13.486	0.085	0.085	0.000	0.000	0.000	0.000
11	A	35	VAL	0	0.008	-0.008	15.647	0.028	0.028	0.000	0.000	0.000	0.000
12	A	36	GLN	0	-0.022	-0.001	18.150	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	37	ALA	0	-0.029	-0.024	20.953	0.014	0.014	0.000	0.000	0.000	0.000
14	A	38	ASP	-1	-0.843	-0.893	23.566	0.038	0.038	0.000	0.000	0.000	0.000
15	A	39	SER	0	-0.093	-0.054	26.394	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	40	ALA	0	-0.003	-0.023	24.513	0.006	0.006	0.000	0.000	0.000	0.000
17	A	41	GLU	-1	-0.971	-0.965	25.823	0.009	0.009	0.000	0.000	0.000	0.000
18	A	42	LEU	0	-0.005	-0.017	23.221	0.004	0.004	0.000	0.000	0.000	0.000
19	A	43	ASP	-1	-0.867	-0.939	25.991	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	44	ASP	-1	-0.908	-0.963	25.223	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	45	LYS	1	0.903	0.964	26.879	0.012	0.012	0.000	0.000	0.000	0.000
22	A	46	GLN	0	-0.038	-0.017	26.507	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	47	GLY	0	0.016	0.025	23.556	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	48	VAL	0	-0.034	-0.035	21.937	0.004	0.004	0.000	0.000	0.000	0.000
25	A	49	ALA	0	0.029	0.026	21.039	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	50	VAL	0	-0.043	-0.018	21.683	0.011	0.011	0.000	0.000	0.000	0.000
27	A	51	TYR	0	0.023	0.003	19.823	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	52	ARG	1	0.940	0.951	23.097	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	53	GLY	0	0.028	0.018	25.274	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	54	ASP	-1	-0.907	-0.957	23.347	0.075	0.075	0.000	0.000	0.000	0.000
31	A	55	VAL	0	-0.051	-0.008	18.774	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	56	VAL	0	-0.003	-0.011	16.223	0.028	0.028	0.000	0.000	0.000	0.000
33	A	57	VAL	0	0.007	0.001	12.604	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	58	THR	0	-0.045	-0.034	11.655	0.041	0.041	0.000	0.000	0.000	0.000
35	A	59	GLN	0	0.010	0.007	8.020	0.036	0.036	0.000	0.000	0.000	0.000
36	A	60	GLY	0	0.015	0.008	7.567	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	61	SER	0	-0.115	-0.073	4.512	0.086	0.131	0.000	-0.003	-0.042	0.000
38	A	62	THR	0	-0.015	-0.003	5.082	0.405	0.405	0.000	0.000	0.000	0.000
39	A	63	LYS	1	0.903	0.956	7.434	-0.446	-0.446	0.000	0.000	0.000	0.000
40	A	64	LEU	0	0.003	-0.003	10.957	0.075	0.075	0.000	0.000	0.000	0.000
41	A	65	THR	0	-0.001	0.010	13.320	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	66	GLY	0	0.036	0.031	17.022	0.017	0.017	0.000	0.000	0.000	0.000
43	A	67	ASN	0	-0.047	-0.024	20.088	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	68	THR	0	0.012	-0.009	22.544	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	69	VAL	0	0.006	0.009	16.988	0.014	0.014	0.000	0.000	0.000	0.000
46	A	70	THR	0	-0.027	-0.015	19.339	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	71	LEU	0	-0.026	-0.010	15.576	0.018	0.018	0.000	0.000	0.000	0.000
48	A	72	LYS	1	0.963	0.978	17.635	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	73	GLN	0	0.023	0.047	17.510	0.006	0.006	0.000	0.000	0.000	0.000
50	A	74	ASP	-1	-0.902	-0.958	16.765	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	75	LYS	1	0.898	0.926	19.513	0.039	0.039	0.000	0.000	0.000	0.000
52	A	76	ASN	0	-0.032	-0.029	17.747	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	77	GLY	0	0.017	-0.014	15.383	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	78	ASP	-1	-0.839	-0.851	14.811	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	79	ILE	0	-0.080	-0.049	11.567	0.018	0.018	0.000	0.000	0.000	0.000
56	A	80	GLU	-1	-0.912	-0.973	13.738	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	81	VAL	0	-0.089	-0.062	13.663	0.030	0.030	0.000	0.000	0.000	0.000
58	A	82	VAL	0	0.014	0.022	12.814	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.060	-0.034	14.451	0.034	0.034	0.000	0.000	0.000	0.000
60	A	84	SER	0	-0.018	-0.032	16.455	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	85	VAL	0	0.056	0.026	18.042	0.010	0.010	0.000	0.000	0.000	0.000
62	A	86	GLY	0	0.046	0.020	21.251	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	87	LYS	1	0.880	0.975	22.645	-0.089	-0.089	0.000	0.000	0.000	0.000
64	A	88	PRO	0	-0.013	-0.009	20.379	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	89	ALA	0	0.014	0.006	17.566	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	90	TYR	0	-0.076	-0.074	14.149	0.026	0.026	0.000	0.000	0.000	0.000
67	A	91	TYR	0	0.041	0.009	5.682	0.108	0.108	0.000	0.000	0.000	0.000
68	A	92	GLU	-1	-0.902	-0.940	10.449	0.326	0.326	0.000	0.000	0.000	0.000
69	A	93	GLN	0	0.068	0.016	2.551	-0.981	-0.658	0.414	-0.299	-0.438	-0.002
70	A	94	LYS	1	0.729	0.755	5.394	-0.511	-0.511	0.000	0.000	0.000	0.000
71	A	95	PRO	0	-0.026	0.011	3.598	-0.312	-0.011	0.009	-0.126	-0.185	0.000
72	A	96	ALA	0	0.047	0.037	4.608	-0.509	-0.525	0.000	-0.009	0.026	0.000
73	A	97	PRO	0	0.012	0.019	7.341	0.057	0.057	0.000	0.000	0.000	0.000
74	A	98	ASP	-1	-0.909	-0.891	9.241	0.095	0.095	0.000	0.000	0.000	0.000
75	A	99	LYS	1	0.962	1.013	10.879	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	100	ASP	-1	-0.779	-0.903	8.869	0.489	0.489	0.000	0.000	0.000	0.000
77	A	101	VAL	0	-0.028	-0.008	9.352	0.149	0.149	0.000	0.000	0.000	0.000
78	A	102	THR	0	-0.036	-0.018	8.141	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	103	LYS	1	0.937	0.968	10.371	-0.241	-0.241	0.000	0.000	0.000	0.000
80	A	104	ALA	0	0.023	0.009	12.018	0.007	0.007	0.000	0.000	0.000	0.000
81	A	105	TYR	0	-0.015	-0.011	13.961	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	106	GLY	0	0.064	0.021	17.203	0.005	0.005	0.000	0.000	0.000	0.000
83	A	107	LEU	0	-0.008	0.017	19.006	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	108	THR	0	-0.041	-0.019	19.119	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	109	ILE	0	-0.020	0.005	13.288	0.019	0.019	0.000	0.000	0.000	0.000
86	A	110	GLN	0	-0.041	-0.022	14.780	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	111	TYR	0	0.035	0.015	5.969	0.118	0.118	0.000	0.000	0.000	0.000
88	A	112	PHE	0	0.023	-0.003	11.292	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	113	VAL	0	0.069	0.030	8.500	0.021	0.021	0.000	0.000	0.000	0.000
90	A	114	THR	0	0.000	-0.002	8.681	-0.090	-0.090	0.000	0.000	0.000	0.000
91	A	115	GLN	0	-0.048	-0.021	10.770	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	116	ASN	0	-0.001	0.016	5.847	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	117	ARG	1	0.916	0.954	7.355	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	118	VAL	0	0.013	0.017	7.997	-0.084	-0.084	0.000	0.000	0.000	0.000
95	A	119	VAL	0	-0.034	-0.010	10.720	0.001	0.001	0.000	0.000	0.000	0.000
96	A	120	LEU	0	0.001	0.007	13.332	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	121	ILE	0	0.005	-0.026	16.507	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	122	ASP	-1	-0.736	-0.844	20.238	0.121	0.121	0.000	0.000	0.000	0.000
99	A	123	GLN	0	0.048	0.023	23.128	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	124	ALA	0	-0.033	0.010	18.096	0.010	0.010	0.000	0.000	0.000	0.000
101	A	125	LYS	1	0.960	0.976	18.233	-0.207	-0.207	0.000	0.000	0.000	0.000
102	A	126	VAL	0	0.001	-0.006	13.184	0.030	0.030	0.000	0.000	0.000	0.000
103	A	127	ILE	0	-0.053	-0.020	14.978	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	128	GLN	0	0.046	0.015	11.878	0.125	0.125	0.000	0.000	0.000	0.000
105	A	129	GLU	-1	-0.889	-0.951	13.308	0.325	0.325	0.000	0.000	0.000	0.000
106	A	130	GLY	0	-0.024	0.002	15.929	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	131	ASN	0	0.008	-0.010	17.064	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	132	THR	0	-0.017	-0.005	17.540	0.038	0.038	0.000	0.000	0.000	0.000
109	A	133	PHE	0	0.032	0.015	16.521	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	134	GLU	-1	-0.906	-0.971	19.330	0.176	0.176	0.000	0.000	0.000	0.000
111	A	135	GLY	0	-0.004	-0.017	21.496	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	136	GLU	-1	-0.741	-0.848	22.159	0.111	0.111	0.000	0.000	0.000	0.000
113	A	137	LYS	1	0.907	0.956	18.646	-0.154	-0.154	0.000	0.000	0.000	0.000
114	A	138	ILE	0	-0.005	0.008	14.439	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	139	VAL	0	-0.054	-0.021	13.139	0.011	0.011	0.000	0.000	0.000	0.000
116	A	140	TYR	0	0.005	0.002	6.185	-0.210	-0.210	0.000	0.000	0.000	0.000
117	A	141	ASP	-1	-0.835	-0.902	7.565	0.474	0.474	0.000	0.000	0.000	0.000
118	A	142	THR	0	0.032	0.007	3.263	-0.465	-0.324	0.025	-0.080	-0.085	0.000
119	A	143	GLN	0	-0.017	-0.001	3.185	0.254	1.184	0.098	-0.389	-0.639	-0.003
120	A	144	ARG	1	0.864	0.918	4.855	-0.277	-0.256	0.000	-0.002	-0.019	0.000
121	A	145	GLN	0	0.034	0.026	5.445	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	146	ILE	0	-0.016	-0.006	7.620	-0.152	-0.152	0.000	0.000	0.000	0.000
123	A	147	VAL	0	0.016	0.004	11.116	0.045	0.045	0.000	0.000	0.000	0.000
124	A	148	ASN	0	-0.049	-0.016	13.177	-0.087	-0.087	0.000	0.000	0.000	0.000
125	A	149	ALA	0	0.041	0.011	16.387	0.019	0.019	0.000	0.000	0.000	0.000
126	A	150	GLY	0	0.008	0.000	19.248	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	151	ARG	1	0.853	0.924	22.483	-0.091	-0.091	0.000	0.000	0.000	0.000
128	A	152	ALA	0	0.018	0.002	23.214	0.006	0.006	0.000	0.000	0.000	0.000
129	A	153	THR	0	-0.054	-0.035	24.186	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	154	GLY	0	0.011	0.018	25.578	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	155	SER	0	-0.027	-0.029	23.874	0.003	0.003	0.000	0.000	0.000	0.000
132	A	156	GLN	0	-0.090	-0.043	26.143	0.002	0.002	0.000	0.000	0.000	0.000
133	A	157	VAL	0	0.008	0.025	25.104	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	158	THR	0	-0.032	-0.048	27.551	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	159	SER	0	-0.032	-0.027	27.332	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	160	PRO	0	-0.059	-0.030	27.881	0.008	0.008	0.000	0.000	0.000	0.000
137	A	161	ARG	1	0.915	0.951	25.165	-0.138	-0.138	0.000	0.000	0.000	0.000
138	A	162	PRO	0	-0.034	-0.034	27.246	0.007	0.007	0.000	0.000	0.000	0.000
139	A	163	ARG	1	0.931	0.969	28.126	-0.093	-0.093	0.000	0.000	0.000	0.000
140	A	164	ILE	0	0.007	0.005	21.992	0.001	0.001	0.000	0.000	0.000	0.000
141	A	165	ASP	-1	-0.905	-0.950	23.980	0.114	0.114	0.000	0.000	0.000	0.000
142	A	166	MET	0	-0.047	-0.017	18.513	0.022	0.022	0.000	0.000	0.000	0.000
143	A	167	VAL	0	-0.024	0.000	21.995	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	168	ILE	0	0.030	0.007	20.656	0.022	0.022	0.000	0.000	0.000	0.000
145	A	169	GLN	0	-0.038	-0.017	21.817	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	170	PRO	0	-0.016	0.005	22.784	0.006	0.006	0.000	0.000	0.000	0.000
147	A	171	NME	0	0.020	0.012	23.598	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ACE )