FMO DATABASE

FMODB ID: 49YYN

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	OptAll
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	-1664999.624963
FMO2-HF: Nuclear repulsion	1601234.308605
FMO2-HF: Total energy	-63765.316358
FMO2-MP2: Total energy	-63954.873519

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.
13.065	21.772	22.509	-12.662	-18.553	-0.137

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 : 0.857 / q_NPA : 0.909

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	-0.024	-0.003	3.519	0.310	2.883	-0.007	-1.233	-1.332	0.002
4	A	57	LYS	1	0.939	0.963	4.308	34.768	34.994	-0.001	-0.012	-0.213	0.000
5	A	58	PRO	0	0.015	0.014	6.218	-1.608	-1.608	0.000	0.000	0.000	0.000
6	A	59	ARG	1	0.812	0.921	2.992	37.807	38.249	0.040	-0.102	-0.380	0.000
7	A	60	VAL	0	0.020	0.014	8.178	2.150	2.150	0.000	0.000	0.000	0.000
8	A	61	LEU	0	-0.008	-0.015	10.780	2.000	2.000	0.000	0.000	0.000	0.000
9	A	62	TRP	0	-0.016	0.005	9.376	-0.362	-0.362	0.000	0.000	0.000	0.000
10	A	63	GLN	0	0.028	0.017	13.897	1.218	1.218	0.000	0.000	0.000	0.000
11	A	64	MET	0	-0.022	-0.016	16.777	-0.665	-0.665	0.000	0.000	0.000	0.000
12	A	65	ASP	-1	-0.807	-0.882	19.155	-11.688	-11.688	0.000	0.000	0.000	0.000
13	A	66	VAL	0	-0.013	-0.002	22.545	-0.371	-0.371	0.000	0.000	0.000	0.000
14	A	67	THR	0	0.044	0.039	24.950	0.468	0.468	0.000	0.000	0.000	0.000
15	A	68	HIS	0	-0.021	-0.031	27.105	0.245	0.245	0.000	0.000	0.000	0.000
16	A	69	VAL	0	0.001	0.001	27.250	-0.111	-0.111	0.000	0.000	0.000	0.000
17	A	70	SER	0	0.022	-0.021	30.552	0.082	0.082	0.000	0.000	0.000	0.000
18	A	71	GLU	-1	-0.852	-0.905	31.723	-9.506	-9.506	0.000	0.000	0.000	0.000
19	A	72	PHE	0	-0.007	-0.010	26.175	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	73	GLY	0	0.041	0.024	32.176	0.106	0.106	0.000	0.000	0.000	0.000
21	A	74	LYS	1	0.915	0.940	34.565	7.822	7.822	0.000	0.000	0.000	0.000
22	A	75	LEU	0	-0.011	-0.004	29.536	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	76	LYS	1	0.848	0.934	29.503	8.754	8.754	0.000	0.000	0.000	0.000
24	A	77	TYR	0	-0.020	0.011	28.873	-0.080	-0.080	0.000	0.000	0.000	0.000
25	A	78	VAL	0	0.021	0.005	23.293	-0.221	-0.221	0.000	0.000	0.000	0.000
26	A	79	HIS	0	-0.024	-0.018	22.430	-0.347	-0.347	0.000	0.000	0.000	0.000
27	A	80	VAL	0	-0.003	-0.009	18.388	-0.476	-0.476	0.000	0.000	0.000	0.000
28	A	81	THR	0	-0.007	-0.012	14.109	0.740	0.740	0.000	0.000	0.000	0.000
29	A	82	VAL	0	-0.001	0.010	12.985	-0.693	-0.693	0.000	0.000	0.000	0.000
30	A	83	ASP	-1	-0.761	-0.895	8.064	-30.835	-30.835	0.000	0.000	0.000	0.000
31	A	84	THR	0	-0.060	-0.059	10.527	-0.794	-0.794	0.000	0.000	0.000	0.000
32	A	85	TYR	0	-0.008	0.017	3.173	-3.118	-2.612	0.015	-0.066	-0.455	0.000
33	A	86	SER	0	-0.006	-0.023	5.211	1.112	1.112	0.000	0.000	0.000	0.000
34	A	87	HIS	0	-0.035	-0.028	6.871	2.037	2.037	0.000	0.000	0.000	0.000
35	A	88	PHE	0	0.002	0.011	8.143	1.248	1.248	0.000	0.000	0.000	0.000
36	A	89	THR	0	-0.017	-0.020	10.173	1.591	1.591	0.000	0.000	0.000	0.000
37	A	90	PHE	0	0.033	0.020	13.552	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	91	ALA	0	-0.013	-0.016	15.405	0.501	0.501	0.000	0.000	0.000	0.000
39	A	92	THR	0	-0.019	-0.012	19.218	0.335	0.335	0.000	0.000	0.000	0.000
40	A	93	ALA	0	0.024	0.031	22.307	0.208	0.208	0.000	0.000	0.000	0.000
41	A	94	ARG	1	0.806	0.885	22.846	12.141	12.141	0.000	0.000	0.000	0.000
42	A	95	THR	0	0.029	-0.002	28.032	0.134	0.134	0.000	0.000	0.000	0.000
43	A	96	GLY	0	0.000	0.005	30.357	0.368	0.368	0.000	0.000	0.000	0.000
44	A	97	GLU	-1	-0.796	-0.888	28.775	-10.320	-10.320	0.000	0.000	0.000	0.000
45	A	98	ALA	0	0.006	0.017	29.780	0.043	0.043	0.000	0.000	0.000	0.000
46	A	99	THR	0	0.035	0.003	28.497	-0.291	-0.291	0.000	0.000	0.000	0.000
47	A	100	LYS	1	0.959	0.982	27.493	8.979	8.979	0.000	0.000	0.000	0.000
48	A	101	ASP	-1	-0.856	-0.929	27.359	-10.249	-10.249	0.000	0.000	0.000	0.000
49	A	102	VAL	0	0.069	0.028	23.312	-0.481	-0.481	0.000	0.000	0.000	0.000
50	A	103	LEU	0	-0.029	-0.016	22.813	-0.532	-0.532	0.000	0.000	0.000	0.000
51	A	104	GLN	0	-0.029	0.000	22.574	-0.418	-0.418	0.000	0.000	0.000	0.000
52	A	105	HIS	0	0.069	0.035	18.755	0.001	0.001	0.000	0.000	0.000	0.000
53	A	106	LEU	0	0.011	0.020	18.267	-0.851	-0.851	0.000	0.000	0.000	0.000
54	A	107	ALA	0	-0.006	0.002	17.519	-0.762	-0.762	0.000	0.000	0.000	0.000
55	A	108	GLN	0	0.022	0.006	17.537	-0.328	-0.328	0.000	0.000	0.000	0.000
56	A	109	SER	0	0.029	0.007	14.843	-0.846	-0.846	0.000	0.000	0.000	0.000
57	A	110	PHE	0	-0.049	-0.034	13.244	-1.199	-1.199	0.000	0.000	0.000	0.000
58	A	111	ALA	0	-0.012	0.006	12.559	-1.178	-1.178	0.000	0.000	0.000	0.000
59	A	112	TYR	0	0.045	0.038	12.546	-1.070	-1.070	0.000	0.000	0.000	0.000
60	A	113	MET	0	-0.068	-0.017	9.021	-1.390	-1.390	0.000	0.000	0.000	0.000
61	A	114	GLY	0	0.079	0.035	8.074	-3.174	-3.174	0.000	0.000	0.000	0.000
62	A	115	ILE	0	0.014	-0.009	9.670	1.103	1.103	0.000	0.000	0.000	0.000
63	A	116	PRO	0	-0.027	0.008	10.382	-1.373	-1.373	0.000	0.000	0.000	0.000
64	A	117	GLN	0	0.038	0.003	11.890	0.918	0.918	0.000	0.000	0.000	0.000
65	A	118	LYS	1	0.919	0.965	13.995	16.799	16.799	0.000	0.000	0.000	0.000
66	A	119	ILE	0	0.029	0.014	14.889	-1.086	-1.086	0.000	0.000	0.000	0.000
67	A	120	LYS	1	0.804	0.915	17.362	13.341	13.341	0.000	0.000	0.000	0.000
68	A	121	THR	0	0.019	0.008	19.864	-0.470	-0.470	0.000	0.000	0.000	0.000
69	A	122	ASP	-1	-0.745	-0.862	22.653	-10.379	-10.379	0.000	0.000	0.000	0.000
70	A	123	ASN	0	-0.056	-0.041	26.274	-0.260	-0.260	0.000	0.000	0.000	0.000
71	A	124	ALA	0	0.061	0.041	29.027	0.388	0.388	0.000	0.000	0.000	0.000
72	A	125	PRO	0	0.016	-0.013	30.088	-0.238	-0.238	0.000	0.000	0.000	0.000
73	A	126	ALA	0	-0.019	-0.008	28.785	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	127	TYR	0	-0.025	-0.037	24.177	-0.301	-0.301	0.000	0.000	0.000	0.000
75	A	128	VAL	0	0.001	0.000	26.745	-0.219	-0.219	0.000	0.000	0.000	0.000
76	A	129	SER	0	-0.006	0.014	29.413	0.254	0.254	0.000	0.000	0.000	0.000
77	A	130	ARG	1	1.013	0.993	29.395	8.147	8.147	0.000	0.000	0.000	0.000
78	A	131	SER	0	0.004	0.002	29.326	-0.127	-0.127	0.000	0.000	0.000	0.000
79	A	132	ILE	0	0.011	0.020	24.019	-0.301	-0.301	0.000	0.000	0.000	0.000
80	A	133	GLN	0	0.006	0.011	24.677	-0.183	-0.183	0.000	0.000	0.000	0.000
81	A	134	GLU	-1	-0.863	-0.940	25.519	-9.628	-9.628	0.000	0.000	0.000	0.000
82	A	135	PHE	0	-0.030	-0.023	20.053	-0.142	-0.142	0.000	0.000	0.000	0.000
83	A	136	LEU	0	0.038	0.006	19.117	-0.398	-0.398	0.000	0.000	0.000	0.000
84	A	137	ALA	0	0.023	0.026	20.694	-0.458	-0.458	0.000	0.000	0.000	0.000
85	A	138	ARG	1	0.871	0.934	22.681	10.447	10.447	0.000	0.000	0.000	0.000
86	A	139	TRP	0	0.001	0.003	16.412	0.148	0.148	0.000	0.000	0.000	0.000
87	A	140	LYS	1	0.828	0.915	17.625	11.811	11.811	0.000	0.000	0.000	0.000
88	A	141	ILE	0	-0.014	0.014	16.049	-0.242	-0.242	0.000	0.000	0.000	0.000
89	A	142	SER	0	-0.018	-0.022	18.014	0.834	0.834	0.000	0.000	0.000	0.000
90	A	143	HIS	0	-0.021	-0.017	19.233	-0.426	-0.426	0.000	0.000	0.000	0.000
91	A	144	VAL	0	-0.024	-0.024	19.883	0.343	0.343	0.000	0.000	0.000	0.000
92	A	145	THR	0	0.075	0.039	22.656	-0.325	-0.325	0.000	0.000	0.000	0.000
93	A	146	GLY	0	-0.035	-0.005	25.113	-0.126	-0.126	0.000	0.000	0.000	0.000
94	A	147	ILE	0	0.000	-0.001	25.662	0.347	0.347	0.000	0.000	0.000	0.000
95	A	148	PRO	0	0.049	0.020	28.268	-0.309	-0.309	0.000	0.000	0.000	0.000
96	A	149	TYR	0	0.015	-0.010	30.622	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	150	ASN	0	0.015	0.019	24.634	-0.312	-0.312	0.000	0.000	0.000	0.000
98	A	151	PRO	0	0.073	0.026	25.654	-0.386	-0.386	0.000	0.000	0.000	0.000
99	A	152	GLN	0	0.037	0.018	20.547	-0.700	-0.700	0.000	0.000	0.000	0.000
100	A	153	GLY	0	-0.025	-0.007	20.686	-0.758	-0.758	0.000	0.000	0.000	0.000
101	A	154	GLN	0	-0.075	-0.060	21.002	-0.111	-0.111	0.000	0.000	0.000	0.000
102	A	155	ALA	0	0.033	0.025	20.637	-0.191	-0.191	0.000	0.000	0.000	0.000
103	A	156	ILE	0	0.014	0.019	14.302	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	157	VAL	0	0.026	0.021	17.735	-0.394	-0.394	0.000	0.000	0.000	0.000
105	A	158	GLU	-1	-0.825	-0.910	19.090	-12.133	-12.133	0.000	0.000	0.000	0.000
106	A	159	ARG	1	0.882	0.940	19.002	15.754	15.754	0.000	0.000	0.000	0.000
107	A	160	THR	0	-0.031	-0.034	16.768	-0.487	-0.487	0.000	0.000	0.000	0.000
108	A	161	HIS	0	-0.024	-0.031	18.980	-0.142	-0.142	0.000	0.000	0.000	0.000
109	A	162	GLN	0	-0.016	-0.010	22.549	0.203	0.203	0.000	0.000	0.000	0.000
110	A	163	ASN	0	0.007	0.013	17.397	0.945	0.945	0.000	0.000	0.000	0.000
111	A	164	ILE	0	0.032	0.011	19.020	0.197	0.197	0.000	0.000	0.000	0.000
112	A	165	LYS	1	0.875	0.930	21.793	11.707	11.707	0.000	0.000	0.000	0.000
113	A	166	ALA	0	0.002	0.006	23.126	0.467	0.467	0.000	0.000	0.000	0.000
114	A	167	GLN	0	-0.006	0.008	18.707	0.995	0.995	0.000	0.000	0.000	0.000
115	A	168	LEU	0	0.016	-0.002	23.606	0.438	0.438	0.000	0.000	0.000	0.000
116	A	169	ASN	0	-0.011	0.001	26.348	0.679	0.679	0.000	0.000	0.000	0.000
117	A	170	LYS	1	0.888	0.943	22.808	13.829	13.829	0.000	0.000	0.000	0.000
118	A	171	LEU	0	-0.016	0.003	24.127	0.278	0.278	0.000	0.000	0.000	0.000
119	A	172	GLN	0	-0.001	-0.001	28.713	0.461	0.461	0.000	0.000	0.000	0.000
120	A	173	LYS	1	0.928	0.956	32.183	9.050	9.050	0.000	0.000	0.000	0.000
121	A	174	ALA	0	0.027	0.016	29.897	0.260	0.260	0.000	0.000	0.000	0.000
122	A	175	GLY	0	0.041	0.013	32.019	0.045	0.045	0.000	0.000	0.000	0.000
123	A	176	LYS	1	0.862	0.935	32.877	8.517	8.517	0.000	0.000	0.000	0.000
124	A	177	TYR	0	-0.005	0.000	34.027	0.258	0.258	0.000	0.000	0.000	0.000
125	A	178	TYR	0	0.000	0.016	29.446	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	179	THR	0	0.014	-0.012	28.795	0.002	0.002	0.000	0.000	0.000	0.000
127	A	180	PRO	0	0.041	0.003	28.444	-0.338	-0.338	0.000	0.000	0.000	0.000
128	A	181	HIS	0	0.023	0.019	24.876	-0.720	-0.720	0.000	0.000	0.000	0.000
129	A	182	HIS	0	0.050	0.049	23.830	-0.420	-0.420	0.000	0.000	0.000	0.000
130	A	183	LEU	0	-0.004	0.005	24.384	-0.503	-0.503	0.000	0.000	0.000	0.000
131	A	184	LEU	0	0.028	0.007	21.266	-0.382	-0.382	0.000	0.000	0.000	0.000
132	A	185	ALA	0	0.011	0.012	19.912	-0.770	-0.770	0.000	0.000	0.000	0.000
133	A	186	HIS	0	0.022	0.016	19.561	-0.772	-0.772	0.000	0.000	0.000	0.000
134	A	187	ALA	0	-0.012	-0.017	19.826	-0.613	-0.613	0.000	0.000	0.000	0.000
135	A	188	LEU	0	-0.015	-0.013	16.225	-0.734	-0.734	0.000	0.000	0.000	0.000
136	A	189	PHE	0	0.028	0.026	15.159	-1.363	-1.363	0.000	0.000	0.000	0.000
137	A	190	VAL	0	0.001	-0.005	15.052	-1.070	-1.070	0.000	0.000	0.000	0.000
138	A	191	LEU	0	-0.056	-0.030	15.297	-0.711	-0.711	0.000	0.000	0.000	0.000
139	A	192	ASN	0	0.003	-0.002	11.495	-2.402	-2.402	0.000	0.000	0.000	0.000
140	A	193	HIS	0	-0.006	-0.021	10.196	-2.692	-2.692	0.000	0.000	0.000	0.000
141	A	194	VAL	0	-0.008	0.012	12.083	0.432	0.432	0.000	0.000	0.000	0.000
142	A	195	ASN	0	-0.023	-0.016	14.296	0.864	0.864	0.000	0.000	0.000	0.000
143	A	196	MET	0	-0.022	-0.016	10.560	-2.113	-2.113	0.000	0.000	0.000	0.000
144	A	197	ASP	-1	-0.789	-0.879	7.994	-33.363	-33.363	0.000	0.000	0.000	0.000
145	A	198	ASN	0	-0.003	-0.018	11.444	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	199	GLN	0	-0.025	-0.009	8.547	0.439	0.439	0.000	0.000	0.000	0.000
147	A	200	GLY	0	-0.018	0.008	9.573	-1.022	-1.022	0.000	0.000	0.000	0.000
148	A	201	HIS	1	0.788	0.877	5.410	37.407	37.407	0.000	0.000	0.000	0.000
149	A	202	THR	0	0.025	-0.005	7.512	1.366	1.366	0.000	0.000	0.000	0.000
150	A	203	ALA	0	0.011	-0.004	6.577	-5.075	-5.075	0.000	0.000	0.000	0.000
151	A	204	ALA	0	0.024	0.009	6.392	-4.746	-4.746	0.000	0.000	0.000	0.000
152	A	205	GLU	-1	-0.758	-0.829	3.470	-47.381	-46.440	0.005	-0.448	-0.497	-0.002
153	A	206	ARG	1	0.797	0.893	1.818	-1.878	-3.434	11.152	-4.755	-4.842	-0.057
154	A	207	HIS	0	0.003	0.026	2.526	-12.831	-11.013	1.878	-1.263	-2.434	-0.017
155	A	208	TRP	0	0.001	0.009	2.593	-4.668	-2.163	1.780	-1.520	-2.765	-0.014
156	A	209	GLY	0	-0.036	-0.004	1.998	-8.870	-8.144	7.589	-3.326	-4.989	-0.049
157	A	210	PRO	0	-0.009	-0.009	3.470	5.585	5.971	0.060	0.080	-0.526	0.000
158	A	211	ILE	0	0.017	0.003	4.353	4.556	4.640	-0.001	-0.005	-0.077	0.000
159	A	212	SER	0	-0.009	0.004	4.421	-3.368	-3.312	-0.001	-0.012	-0.043	0.000
160	A	213	LEU	0	-0.017	-0.024	5.699	2.020	2.020	0.000	0.000	0.000	0.000
161	A	214	GLU	-1	-0.940	-0.963	8.212	-19.266	-19.266	0.000	0.000	0.000	0.000
162	A	215	VAL	0	-0.046	-0.021	11.153	1.182	1.182	0.000	0.000	0.000	0.000

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