FMO DATABASE

FMODB ID: QYLLY

Calculation Name: 5CZ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CZ1

Chain ID: A

ChEMBL ID:

UniProt ID: P03365

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:

Apendix: None

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	162
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1663153.075381
FMO2-HF: Nuclear repulsion	1599388.506791
FMO2-HF: Total energy	-63764.568589
FMO2-MP2: Total energy	-63954.160206

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:54:ARG)

Summations of interaction energy for fragment #1(A:54:ARG)

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.
35.959	43.018	13.448	-4.534	-15.972	-0.082

Interaction energy analysis for fragmet #1(A:54:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.927 / q_NPA : 0.967

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	56	LEU	0	-0.006	0.012	3.195	-0.513	2.973	-0.009	-1.530	-1.948	0.000
4	A	57	LYS	1	0.920	0.961	3.727	37.406	37.846	0.002	-0.084	-0.359	0.000
5	A	58	PRO	0	0.018	0.016	5.672	-1.422	-1.422	0.000	0.000	0.000	0.000
6	A	59	ARG	1	0.849	0.931	3.189	40.492	41.293	0.069	-0.238	-0.633	-0.001
7	A	60	VAL	0	0.049	0.017	7.674	2.061	2.061	0.000	0.000	0.000	0.000
8	A	61	LEU	0	-0.033	-0.022	10.394	1.919	1.919	0.000	0.000	0.000	0.000
9	A	62	TRP	0	-0.022	-0.008	9.129	-0.251	-0.251	0.000	0.000	0.000	0.000
10	A	63	GLN	0	0.028	0.015	13.763	1.369	1.369	0.000	0.000	0.000	0.000
11	A	64	MET	0	-0.014	-0.007	16.770	-0.642	-0.642	0.000	0.000	0.000	0.000
12	A	65	ASP	-1	-0.840	-0.914	19.173	-11.779	-11.779	0.000	0.000	0.000	0.000
13	A	66	VAL	0	-0.018	-0.002	22.430	-0.402	-0.402	0.000	0.000	0.000	0.000
14	A	67	THR	0	0.038	0.037	24.521	0.432	0.432	0.000	0.000	0.000	0.000
15	A	68	HIS	0	-0.054	-0.055	26.573	0.231	0.231	0.000	0.000	0.000	0.000
16	A	69	VAL	0	-0.002	-0.011	26.900	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	70	SER	0	-0.007	-0.001	30.072	0.209	0.209	0.000	0.000	0.000	0.000
18	A	71	GLU	-1	-0.844	-0.938	31.976	-9.493	-9.493	0.000	0.000	0.000	0.000
19	A	72	PHE	0	-0.025	-0.015	26.155	0.039	0.039	0.000	0.000	0.000	0.000
20	A	73	GLY	0	0.033	0.024	32.074	0.088	0.088	0.000	0.000	0.000	0.000
21	A	74	LYS	1	0.913	0.934	34.282	7.896	7.896	0.000	0.000	0.000	0.000
22	A	75	LEU	0	-0.020	-0.007	29.119	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	76	LYS	1	0.934	0.983	29.287	8.562	8.562	0.000	0.000	0.000	0.000
24	A	77	TYR	0	-0.012	0.012	28.586	-0.092	-0.092	0.000	0.000	0.000	0.000
25	A	78	VAL	0	0.019	0.008	23.085	-0.207	-0.207	0.000	0.000	0.000	0.000
26	A	79	HIS	0	-0.044	-0.020	22.012	-0.360	-0.360	0.000	0.000	0.000	0.000
27	A	80	VAL	0	0.004	-0.002	18.054	-0.516	-0.516	0.000	0.000	0.000	0.000
28	A	81	THR	0	-0.009	-0.003	13.849	0.615	0.615	0.000	0.000	0.000	0.000
29	A	82	VAL	0	0.011	0.013	12.991	-0.766	-0.766	0.000	0.000	0.000	0.000
30	A	83	ASP	-1	-0.767	-0.898	7.985	-31.487	-31.487	0.000	0.000	0.000	0.000
31	A	84	THR	0	-0.059	-0.043	10.611	-0.557	-0.557	0.000	0.000	0.000	0.000
32	A	85	TYR	0	-0.017	0.004	3.681	-3.147	-2.853	0.000	-0.032	-0.260	0.000
33	A	86	SER	0	-0.028	-0.040	5.290	0.680	0.680	0.000	0.000	0.000	0.000
34	A	87	HIS	0	-0.039	-0.023	7.151	2.309	2.309	0.000	0.000	0.000	0.000
35	A	88	PHE	0	0.009	0.019	8.147	1.324	1.324	0.000	0.000	0.000	0.000
36	A	89	THR	0	-0.014	-0.015	10.138	1.468	1.468	0.000	0.000	0.000	0.000
37	A	90	PHE	0	0.021	0.020	13.611	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	91	ALA	0	-0.002	-0.013	15.258	0.595	0.595	0.000	0.000	0.000	0.000
39	A	92	THR	0	-0.021	-0.009	19.019	0.394	0.394	0.000	0.000	0.000	0.000
40	A	93	ALA	0	0.021	0.020	21.933	0.178	0.178	0.000	0.000	0.000	0.000
41	A	94	ARG	1	0.844	0.903	22.703	12.228	12.228	0.000	0.000	0.000	0.000
42	A	95	THR	0	0.029	-0.002	27.696	0.104	0.104	0.000	0.000	0.000	0.000
43	A	96	GLY	0	-0.008	-0.002	29.865	0.381	0.381	0.000	0.000	0.000	0.000
44	A	97	GLU	-1	-0.820	-0.904	28.481	-10.307	-10.307	0.000	0.000	0.000	0.000
45	A	98	ALA	0	0.026	0.027	29.496	0.023	0.023	0.000	0.000	0.000	0.000
46	A	99	THR	0	0.029	0.009	28.175	-0.277	-0.277	0.000	0.000	0.000	0.000
47	A	100	LYS	1	0.962	0.984	27.243	9.167	9.167	0.000	0.000	0.000	0.000
48	A	101	ASP	-1	-0.883	-0.943	27.099	-10.244	-10.244	0.000	0.000	0.000	0.000
49	A	102	VAL	0	0.049	0.017	23.040	-0.492	-0.492	0.000	0.000	0.000	0.000
50	A	103	LEU	0	-0.016	-0.004	22.596	-0.553	-0.553	0.000	0.000	0.000	0.000
51	A	104	GLN	0	-0.039	-0.004	22.298	-0.472	-0.472	0.000	0.000	0.000	0.000
52	A	105	HIS	0	0.059	0.036	18.256	0.113	0.113	0.000	0.000	0.000	0.000
53	A	106	LEU	0	0.024	0.007	17.854	-0.814	-0.814	0.000	0.000	0.000	0.000
54	A	107	ALA	0	-0.013	-0.003	17.332	-0.756	-0.756	0.000	0.000	0.000	0.000
55	A	108	GLN	0	0.020	-0.001	17.300	-0.668	-0.668	0.000	0.000	0.000	0.000
56	A	109	SER	0	0.027	0.008	14.628	-0.849	-0.849	0.000	0.000	0.000	0.000
57	A	110	PHE	0	-0.048	-0.025	12.936	-1.259	-1.259	0.000	0.000	0.000	0.000
58	A	111	ALA	0	-0.021	0.005	12.214	-1.103	-1.103	0.000	0.000	0.000	0.000
59	A	112	TYR	0	0.043	0.040	12.254	-1.366	-1.366	0.000	0.000	0.000	0.000
60	A	113	MET	0	-0.044	-0.009	8.849	-1.435	-1.435	0.000	0.000	0.000	0.000
61	A	114	GLY	0	0.023	0.026	7.807	-3.312	-3.312	0.000	0.000	0.000	0.000
62	A	115	ILE	0	0.029	-0.007	9.137	1.646	1.646	0.000	0.000	0.000	0.000
63	A	116	PRO	0	-0.032	0.019	9.976	-1.358	-1.358	0.000	0.000	0.000	0.000
64	A	117	GLN	0	0.044	0.013	11.511	0.592	0.592	0.000	0.000	0.000	0.000
65	A	118	LYS	1	0.918	0.967	13.674	17.362	17.362	0.000	0.000	0.000	0.000
66	A	119	ILE	0	0.044	0.020	14.781	-1.052	-1.052	0.000	0.000	0.000	0.000
67	A	120	LYS	1	0.823	0.934	17.161	13.437	13.437	0.000	0.000	0.000	0.000
68	A	121	THR	0	-0.029	-0.002	19.749	-0.442	-0.442	0.000	0.000	0.000	0.000
69	A	122	ASP	-1	-0.796	-0.893	22.551	-10.443	-10.443	0.000	0.000	0.000	0.000
70	A	123	ASN	0	-0.045	-0.042	26.178	-0.220	-0.220	0.000	0.000	0.000	0.000
71	A	124	ALA	0	0.068	0.049	28.872	0.371	0.371	0.000	0.000	0.000	0.000
72	A	125	PRO	0	0.048	0.004	29.825	-0.210	-0.210	0.000	0.000	0.000	0.000
73	A	126	ALA	0	-0.036	-0.022	28.693	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	127	TYR	0	0.045	-0.001	23.786	-0.184	-0.184	0.000	0.000	0.000	0.000
75	A	128	VAL	0	0.017	0.013	26.539	-0.250	-0.250	0.000	0.000	0.000	0.000
76	A	129	SER	0	-0.015	0.008	29.141	0.285	0.285	0.000	0.000	0.000	0.000
77	A	130	ARG	1	1.023	0.997	29.250	8.145	8.145	0.000	0.000	0.000	0.000
78	A	131	SER	0	0.008	-0.003	29.048	-0.111	-0.111	0.000	0.000	0.000	0.000
79	A	132	ILE	0	0.000	0.012	24.060	-0.284	-0.284	0.000	0.000	0.000	0.000
80	A	133	GLN	0	0.011	0.017	24.423	-0.220	-0.220	0.000	0.000	0.000	0.000
81	A	134	GLU	-1	-0.931	-0.979	25.047	-9.646	-9.646	0.000	0.000	0.000	0.000
82	A	135	PHE	0	-0.037	-0.025	19.906	-0.147	-0.147	0.000	0.000	0.000	0.000
83	A	136	LEU	0	0.057	0.013	18.878	-0.419	-0.419	0.000	0.000	0.000	0.000
84	A	137	ALA	0	0.026	0.030	20.145	-0.521	-0.521	0.000	0.000	0.000	0.000
85	A	138	ARG	1	0.919	0.954	21.773	10.878	10.878	0.000	0.000	0.000	0.000
86	A	139	TRP	0	-0.019	-0.009	15.655	0.187	0.187	0.000	0.000	0.000	0.000
87	A	140	LYS	1	0.852	0.937	16.775	12.020	12.020	0.000	0.000	0.000	0.000
88	A	141	ILE	0	-0.017	0.012	15.380	-0.358	-0.358	0.000	0.000	0.000	0.000
89	A	142	SER	0	-0.027	-0.015	17.731	0.915	0.915	0.000	0.000	0.000	0.000
90	A	143	HIS	0	-0.049	-0.039	18.917	-0.483	-0.483	0.000	0.000	0.000	0.000
91	A	144	VAL	0	-0.030	-0.013	19.693	0.429	0.429	0.000	0.000	0.000	0.000
92	A	145	THR	0	0.131	0.053	22.438	-0.270	-0.270	0.000	0.000	0.000	0.000
93	A	146	GLY	0	-0.099	-0.051	24.762	-0.064	-0.064	0.000	0.000	0.000	0.000
94	A	147	ILE	0	0.029	0.011	25.495	0.288	0.288	0.000	0.000	0.000	0.000
95	A	148	PRO	0	0.065	0.031	28.092	-0.299	-0.299	0.000	0.000	0.000	0.000
96	A	149	TYR	0	0.027	-0.003	30.570	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	150	ASN	0	0.019	0.015	24.069	-0.128	-0.128	0.000	0.000	0.000	0.000
98	A	151	PRO	0	0.069	0.027	25.345	-0.444	-0.444	0.000	0.000	0.000	0.000
99	A	152	GLN	0	0.023	0.002	20.393	-1.039	-1.039	0.000	0.000	0.000	0.000
100	A	153	GLY	0	-0.048	-0.017	20.556	-0.738	-0.738	0.000	0.000	0.000	0.000
101	A	154	GLN	0	-0.022	-0.029	20.599	0.093	0.093	0.000	0.000	0.000	0.000
102	A	155	ALA	0	0.052	0.038	20.372	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	156	ILE	0	-0.003	0.006	14.059	0.055	0.055	0.000	0.000	0.000	0.000
104	A	157	VAL	0	0.026	0.012	17.755	-0.341	-0.341	0.000	0.000	0.000	0.000
105	A	158	GLU	-1	-0.866	-0.925	18.928	-12.149	-12.149	0.000	0.000	0.000	0.000
106	A	159	ARG	1	0.895	0.947	19.094	15.506	15.506	0.000	0.000	0.000	0.000
107	A	160	THR	0	-0.028	-0.030	16.800	-0.321	-0.321	0.000	0.000	0.000	0.000
108	A	161	HIS	0	-0.009	-0.020	18.977	-0.125	-0.125	0.000	0.000	0.000	0.000
109	A	162	GLN	0	-0.012	-0.007	22.403	0.111	0.111	0.000	0.000	0.000	0.000
110	A	163	ASN	0	0.001	0.010	17.795	0.978	0.978	0.000	0.000	0.000	0.000
111	A	164	ILE	0	0.023	0.010	18.981	0.175	0.175	0.000	0.000	0.000	0.000
112	A	165	LYS	1	0.916	0.961	21.992	11.506	11.506	0.000	0.000	0.000	0.000
113	A	166	ALA	0	0.012	0.015	24.047	0.439	0.439	0.000	0.000	0.000	0.000
114	A	167	GLN	0	-0.037	-0.028	20.662	0.619	0.619	0.000	0.000	0.000	0.000
115	A	168	LEU	0	0.011	-0.001	24.114	0.331	0.331	0.000	0.000	0.000	0.000
116	A	169	ASN	0	0.011	0.022	26.527	0.573	0.573	0.000	0.000	0.000	0.000
117	A	170	LYS	1	0.890	0.950	24.108	13.264	13.264	0.000	0.000	0.000	0.000
118	A	171	LEU	0	-0.035	-0.014	24.747	0.177	0.177	0.000	0.000	0.000	0.000
119	A	172	GLN	0	0.058	0.025	29.405	0.093	0.093	0.000	0.000	0.000	0.000
120	A	173	LYS	1	0.900	0.946	32.770	8.761	8.761	0.000	0.000	0.000	0.000
121	A	174	ALA	0	0.054	0.026	30.095	0.215	0.215	0.000	0.000	0.000	0.000
122	A	175	GLY	0	0.043	0.009	32.118	0.021	0.021	0.000	0.000	0.000	0.000
123	A	176	LYS	1	0.891	0.954	32.902	8.342	8.342	0.000	0.000	0.000	0.000
124	A	177	TYR	0	-0.023	-0.011	34.131	0.216	0.216	0.000	0.000	0.000	0.000
125	A	178	TYR	0	-0.008	0.017	29.778	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	179	THR	0	0.001	0.003	29.268	0.003	0.003	0.000	0.000	0.000	0.000
127	A	180	PRO	0	0.071	0.012	28.667	-0.280	-0.280	0.000	0.000	0.000	0.000
128	A	181	HIS	0	0.005	0.012	25.131	-0.709	-0.709	0.000	0.000	0.000	0.000
129	A	182	HIS	0	0.049	0.020	24.094	-0.401	-0.401	0.000	0.000	0.000	0.000
130	A	183	LEU	0	-0.021	0.004	24.604	-0.429	-0.429	0.000	0.000	0.000	0.000
131	A	184	LEU	0	0.032	0.014	21.439	-0.368	-0.368	0.000	0.000	0.000	0.000
132	A	185	ALA	0	0.007	0.012	20.130	-0.730	-0.730	0.000	0.000	0.000	0.000
133	A	186	HIS	0	0.020	0.017	19.666	-0.828	-0.828	0.000	0.000	0.000	0.000
134	A	187	ALA	0	-0.001	-0.013	20.357	-0.561	-0.561	0.000	0.000	0.000	0.000
135	A	188	LEU	0	-0.010	-0.017	16.281	-0.655	-0.655	0.000	0.000	0.000	0.000
136	A	189	PHE	0	0.033	0.034	15.843	-1.370	-1.370	0.000	0.000	0.000	0.000
137	A	190	VAL	0	-0.001	-0.008	15.829	-1.010	-1.010	0.000	0.000	0.000	0.000
138	A	191	LEU	0	-0.065	-0.035	15.881	-0.718	-0.718	0.000	0.000	0.000	0.000
139	A	192	ASN	0	-0.015	-0.024	11.605	-2.009	-2.009	0.000	0.000	0.000	0.000
140	A	193	HIS	0	-0.004	-0.020	10.683	-1.917	-1.917	0.000	0.000	0.000	0.000
141	A	194	VAL	0	-0.021	0.018	13.047	0.179	0.179	0.000	0.000	0.000	0.000
142	A	195	ASN	0	-0.025	-0.015	15.319	0.626	0.626	0.000	0.000	0.000	0.000
143	A	196	MET	0	-0.006	-0.008	12.529	-1.811	-1.811	0.000	0.000	0.000	0.000
144	A	197	ASP	-1	-0.831	-0.904	9.634	-29.890	-29.890	0.000	0.000	0.000	0.000
145	A	198	ASN	0	0.039	0.000	13.200	0.257	0.257	0.000	0.000	0.000	0.000
146	A	199	GLN	0	-0.056	-0.026	9.353	0.781	0.781	0.000	0.000	0.000	0.000
147	A	200	GLY	0	-0.010	0.007	10.526	-0.972	-0.972	0.000	0.000	0.000	0.000
148	A	201	HIS	1	0.874	0.931	6.712	36.235	36.235	0.000	0.000	0.000	0.000
149	A	202	THR	0	0.042	0.035	9.171	0.917	0.917	0.000	0.000	0.000	0.000
150	A	203	ALA	0	0.027	0.001	7.959	-4.402	-4.402	0.000	0.000	0.000	0.000
151	A	204	ALA	0	0.035	0.013	6.702	-4.625	-4.625	0.000	0.000	0.000	0.000
152	A	205	GLU	-1	-0.866	-0.920	5.163	-41.638	-41.638	0.000	0.000	0.000	0.000
153	A	206	ARG	1	0.796	0.895	3.358	15.780	17.174	0.097	-0.622	-0.870	-0.004
154	A	207	HIS	0	-0.045	-0.015	2.668	-18.492	-16.215	1.510	-1.519	-2.268	-0.017
155	A	208	TRP	0	0.036	0.008	2.460	-11.885	-8.929	2.522	-2.062	-3.415	-0.024
156	A	209	GLY	0	-0.096	-0.045	2.098	-16.038	-13.263	7.699	-5.106	-5.368	-0.035
157	A	210	PRO	0	-0.008	0.004	2.384	15.575	8.088	1.560	6.665	-0.738	-0.001
158	A	211	ILE	0	0.035	0.010	4.658	4.968	5.046	-0.001	-0.002	-0.074	0.000
159	A	212	SER	0	-0.016	0.002	4.746	-2.943	-2.898	-0.001	-0.004	-0.039	0.000
160	A	213	LEU	0	-0.012	-0.025	5.568	2.050	2.050	0.000	0.000	0.000	0.000
161	A	214	GLU	-1	-0.940	-0.958	8.124	-18.103	-18.103	0.000	0.000	0.000	0.000
162	A	215	VAL	0	-0.046	-0.028	11.143	1.123	1.123	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:54:ARG)