FMO DATABASE

FMODB ID: K9VV3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1662773.339825
FMO2-HF: Nuclear repulsion	1599008.102102
FMO2-HF: Total energy	-63765.237723
FMO2-MP2: Total energy	-63954.824211

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.
18.506	34.993	10.099	-10.072	-16.516	-0.102

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 : 0.900 / q_NPA : 0.946

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	0.010	3.194	-0.473	3.069	-0.006	-1.557	-1.980	0.000
4	A	57	LYS	1	0.926	0.964	3.887	36.740	37.154	0.001	-0.075	-0.341	0.000
5	A	58	PRO	0	0.015	0.014	5.685	-1.438	-1.438	0.000	0.000	0.000	0.000
6	A	59	ARG	1	0.829	0.918	2.895	40.041	40.797	0.129	-0.240	-0.645	0.000
7	A	60	VAL	0	0.038	0.014	7.720	1.984	1.984	0.000	0.000	0.000	0.000
8	A	61	LEU	0	-0.018	-0.016	10.445	1.942	1.942	0.000	0.000	0.000	0.000
9	A	62	TRP	0	-0.022	-0.004	9.133	-0.289	-0.289	0.000	0.000	0.000	0.000
10	A	63	GLN	0	0.025	0.013	13.776	1.316	1.316	0.000	0.000	0.000	0.000
11	A	64	MET	0	-0.016	-0.009	16.765	-0.636	-0.636	0.000	0.000	0.000	0.000
12	A	65	ASP	-1	-0.814	-0.907	19.169	-11.781	-11.781	0.000	0.000	0.000	0.000
13	A	66	VAL	0	-0.027	-0.001	22.454	-0.386	-0.386	0.000	0.000	0.000	0.000
14	A	67	THR	0	0.052	0.044	24.673	0.452	0.452	0.000	0.000	0.000	0.000
15	A	68	HIS	0	-0.011	-0.035	26.669	0.297	0.297	0.000	0.000	0.000	0.000
16	A	69	VAL	0	0.002	-0.004	26.974	-0.075	-0.075	0.000	0.000	0.000	0.000
17	A	70	SER	0	0.020	-0.017	30.171	0.087	0.087	0.000	0.000	0.000	0.000
18	A	71	GLU	-1	-0.856	-0.911	32.039	-9.505	-9.505	0.000	0.000	0.000	0.000
19	A	72	PHE	0	-0.028	-0.021	26.110	0.025	0.025	0.000	0.000	0.000	0.000
20	A	73	GLY	0	0.043	0.031	32.108	0.089	0.089	0.000	0.000	0.000	0.000
21	A	74	LYS	1	0.925	0.941	34.328	7.867	7.867	0.000	0.000	0.000	0.000
22	A	75	LEU	0	-0.023	-0.010	29.269	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	76	LYS	1	0.859	0.945	29.331	8.746	8.746	0.000	0.000	0.000	0.000
24	A	77	TYR	0	-0.018	0.009	28.747	-0.090	-0.090	0.000	0.000	0.000	0.000
25	A	78	VAL	0	0.023	0.008	23.083	-0.214	-0.214	0.000	0.000	0.000	0.000
26	A	79	HIS	0	-0.043	-0.022	22.072	-0.372	-0.372	0.000	0.000	0.000	0.000
27	A	80	VAL	0	0.005	-0.004	18.124	-0.540	-0.540	0.000	0.000	0.000	0.000
28	A	81	THR	0	-0.004	-0.003	13.921	0.611	0.611	0.000	0.000	0.000	0.000
29	A	82	VAL	0	0.004	0.008	13.100	-0.790	-0.790	0.000	0.000	0.000	0.000
30	A	83	ASP	-1	-0.769	-0.897	7.996	-31.181	-31.181	0.000	0.000	0.000	0.000
31	A	84	THR	0	-0.054	-0.052	10.669	-0.626	-0.626	0.000	0.000	0.000	0.000
32	A	85	TYR	0	-0.015	0.006	3.508	-2.948	-2.592	0.003	-0.037	-0.323	0.000
33	A	86	SER	0	-0.019	-0.027	5.349	0.694	0.694	0.000	0.000	0.000	0.000
34	A	87	HIS	0	-0.026	-0.018	7.180	2.082	2.082	0.000	0.000	0.000	0.000
35	A	88	PHE	0	0.008	0.017	8.247	1.263	1.263	0.000	0.000	0.000	0.000
36	A	89	THR	0	-0.007	-0.016	10.228	1.662	1.662	0.000	0.000	0.000	0.000
37	A	90	PHE	0	0.020	0.018	13.717	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	91	ALA	0	-0.009	-0.013	15.305	0.612	0.612	0.000	0.000	0.000	0.000
39	A	92	THR	0	-0.010	-0.009	19.066	0.370	0.370	0.000	0.000	0.000	0.000
40	A	93	ALA	0	0.014	0.017	21.979	0.173	0.173	0.000	0.000	0.000	0.000
41	A	94	ARG	1	0.841	0.898	22.594	12.310	12.310	0.000	0.000	0.000	0.000
42	A	95	THR	0	0.027	-0.001	27.748	0.102	0.102	0.000	0.000	0.000	0.000
43	A	96	GLY	0	-0.002	0.002	29.928	0.381	0.381	0.000	0.000	0.000	0.000
44	A	97	GLU	-1	-0.807	-0.893	28.469	-10.353	-10.353	0.000	0.000	0.000	0.000
45	A	98	ALA	0	0.022	0.026	29.481	0.023	0.023	0.000	0.000	0.000	0.000
46	A	99	THR	0	0.034	0.004	28.188	-0.285	-0.285	0.000	0.000	0.000	0.000
47	A	100	LYS	1	0.968	0.985	27.242	9.077	9.077	0.000	0.000	0.000	0.000
48	A	101	ASP	-1	-0.876	-0.936	27.148	-10.269	-10.269	0.000	0.000	0.000	0.000
49	A	102	VAL	0	0.052	0.014	23.115	-0.482	-0.482	0.000	0.000	0.000	0.000
50	A	103	LEU	0	-0.018	-0.004	22.590	-0.550	-0.550	0.000	0.000	0.000	0.000
51	A	104	GLN	0	-0.029	0.000	22.305	-0.478	-0.478	0.000	0.000	0.000	0.000
52	A	105	HIS	0	0.069	0.041	18.417	0.099	0.099	0.000	0.000	0.000	0.000
53	A	106	LEU	0	0.015	0.010	17.968	-0.823	-0.823	0.000	0.000	0.000	0.000
54	A	107	ALA	0	-0.014	-0.005	17.335	-0.760	-0.760	0.000	0.000	0.000	0.000
55	A	108	GLN	0	0.012	0.004	17.366	-0.483	-0.483	0.000	0.000	0.000	0.000
56	A	109	SER	0	0.014	0.001	14.655	-0.843	-0.843	0.000	0.000	0.000	0.000
57	A	110	PHE	0	-0.035	-0.020	13.004	-1.277	-1.277	0.000	0.000	0.000	0.000
58	A	111	ALA	0	-0.022	0.005	12.278	-1.089	-1.089	0.000	0.000	0.000	0.000
59	A	112	TYR	0	0.040	0.042	12.300	-1.381	-1.381	0.000	0.000	0.000	0.000
60	A	113	MET	0	-0.055	-0.013	8.908	-1.434	-1.434	0.000	0.000	0.000	0.000
61	A	114	GLY	0	0.042	0.021	7.883	-3.261	-3.261	0.000	0.000	0.000	0.000
62	A	115	ILE	0	0.032	-0.006	9.148	1.616	1.616	0.000	0.000	0.000	0.000
63	A	116	PRO	0	-0.035	0.018	10.015	-1.306	-1.306	0.000	0.000	0.000	0.000
64	A	117	GLN	0	0.048	0.017	11.548	0.813	0.813	0.000	0.000	0.000	0.000
65	A	118	LYS	1	0.918	0.963	13.727	17.028	17.028	0.000	0.000	0.000	0.000
66	A	119	ILE	0	0.041	0.022	14.814	-1.030	-1.030	0.000	0.000	0.000	0.000
67	A	120	LYS	1	0.794	0.896	17.187	13.398	13.398	0.000	0.000	0.000	0.000
68	A	121	THR	0	0.009	0.007	19.771	-0.431	-0.431	0.000	0.000	0.000	0.000
69	A	122	ASP	-1	-0.768	-0.879	22.564	-10.457	-10.457	0.000	0.000	0.000	0.000
70	A	123	ASN	0	-0.045	-0.032	26.189	-0.222	-0.222	0.000	0.000	0.000	0.000
71	A	124	ALA	0	0.051	0.038	28.889	0.388	0.388	0.000	0.000	0.000	0.000
72	A	125	PRO	0	0.045	0.003	29.836	-0.205	-0.205	0.000	0.000	0.000	0.000
73	A	126	ALA	0	-0.036	-0.015	28.709	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	127	TYR	0	0.012	-0.014	24.039	-0.313	-0.313	0.000	0.000	0.000	0.000
75	A	128	VAL	0	0.013	0.010	26.559	-0.242	-0.242	0.000	0.000	0.000	0.000
76	A	129	SER	0	-0.010	0.012	29.162	0.285	0.285	0.000	0.000	0.000	0.000
77	A	130	ARG	1	1.016	0.994	29.274	8.159	8.159	0.000	0.000	0.000	0.000
78	A	131	SER	0	0.008	-0.001	29.275	-0.127	-0.127	0.000	0.000	0.000	0.000
79	A	132	ILE	0	0.005	0.013	24.047	-0.285	-0.285	0.000	0.000	0.000	0.000
80	A	133	GLN	0	0.006	0.013	24.448	-0.222	-0.222	0.000	0.000	0.000	0.000
81	A	134	GLU	-1	-0.906	-0.965	25.082	-9.661	-9.661	0.000	0.000	0.000	0.000
82	A	135	PHE	0	-0.030	-0.026	19.871	-0.133	-0.133	0.000	0.000	0.000	0.000
83	A	136	LEU	0	0.054	0.014	18.838	-0.399	-0.399	0.000	0.000	0.000	0.000
84	A	137	ALA	0	0.026	0.028	20.181	-0.506	-0.506	0.000	0.000	0.000	0.000
85	A	138	ARG	1	0.904	0.955	21.811	10.712	10.712	0.000	0.000	0.000	0.000
86	A	139	TRP	0	0.006	0.007	15.759	0.158	0.158	0.000	0.000	0.000	0.000
87	A	140	LYS	1	0.814	0.910	16.820	12.057	12.057	0.000	0.000	0.000	0.000
88	A	141	ILE	0	-0.013	0.011	15.542	-0.358	-0.358	0.000	0.000	0.000	0.000
89	A	142	SER	0	-0.024	-0.012	17.783	0.898	0.898	0.000	0.000	0.000	0.000
90	A	143	HIS	0	-0.032	-0.027	18.958	-0.450	-0.450	0.000	0.000	0.000	0.000
91	A	144	VAL	0	-0.015	-0.014	19.796	0.404	0.404	0.000	0.000	0.000	0.000
92	A	145	THR	0	0.091	0.043	22.466	-0.326	-0.326	0.000	0.000	0.000	0.000
93	A	146	GLY	0	-0.051	-0.017	24.900	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	147	ILE	0	0.005	0.004	25.527	0.306	0.306	0.000	0.000	0.000	0.000
95	A	148	PRO	0	0.057	0.030	28.132	-0.281	-0.281	0.000	0.000	0.000	0.000
96	A	149	TYR	0	0.023	-0.006	30.599	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	150	ASN	0	0.022	0.010	24.218	-0.229	-0.229	0.000	0.000	0.000	0.000
98	A	151	PRO	0	0.068	0.030	25.373	-0.431	-0.431	0.000	0.000	0.000	0.000
99	A	152	GLN	0	0.019	0.005	20.652	-0.842	-0.842	0.000	0.000	0.000	0.000
100	A	153	GLY	0	-0.041	-0.014	20.572	-0.768	-0.768	0.000	0.000	0.000	0.000
101	A	154	GLN	0	-0.038	-0.033	20.651	0.011	0.011	0.000	0.000	0.000	0.000
102	A	155	ALA	0	0.048	0.036	20.386	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	156	ILE	0	0.005	0.010	14.155	0.071	0.071	0.000	0.000	0.000	0.000
104	A	157	VAL	0	0.024	0.022	17.789	-0.331	-0.331	0.000	0.000	0.000	0.000
105	A	158	GLU	-1	-0.862	-0.932	18.992	-12.187	-12.187	0.000	0.000	0.000	0.000
106	A	159	ARG	1	0.899	0.949	19.176	15.724	15.724	0.000	0.000	0.000	0.000
107	A	160	THR	0	-0.031	-0.039	16.787	-0.324	-0.324	0.000	0.000	0.000	0.000
108	A	161	HIS	0	-0.016	-0.018	19.038	-0.176	-0.176	0.000	0.000	0.000	0.000
109	A	162	GLN	0	-0.014	-0.005	22.475	0.202	0.202	0.000	0.000	0.000	0.000
110	A	163	ASN	0	-0.006	0.005	17.865	0.912	0.912	0.000	0.000	0.000	0.000
111	A	164	ILE	0	0.026	0.013	19.043	0.163	0.163	0.000	0.000	0.000	0.000
112	A	165	LYS	1	0.881	0.934	22.011	11.706	11.706	0.000	0.000	0.000	0.000
113	A	166	ALA	0	0.008	0.011	23.654	0.456	0.456	0.000	0.000	0.000	0.000
114	A	167	GLN	0	0.010	0.005	19.128	1.010	1.010	0.000	0.000	0.000	0.000
115	A	168	LEU	0	0.007	-0.001	23.746	0.339	0.339	0.000	0.000	0.000	0.000
116	A	169	ASN	0	-0.006	0.012	26.368	0.672	0.672	0.000	0.000	0.000	0.000
117	A	170	LYS	1	0.876	0.936	22.987	13.752	13.752	0.000	0.000	0.000	0.000
118	A	171	LEU	0	-0.039	-0.014	24.467	0.182	0.182	0.000	0.000	0.000	0.000
119	A	172	GLN	0	0.012	0.002	29.065	0.397	0.397	0.000	0.000	0.000	0.000
120	A	173	LYS	1	0.926	0.957	32.519	8.918	8.918	0.000	0.000	0.000	0.000
121	A	174	ALA	0	0.041	0.020	29.810	0.216	0.216	0.000	0.000	0.000	0.000
122	A	175	GLY	0	0.046	0.011	31.829	0.020	0.020	0.000	0.000	0.000	0.000
123	A	176	LYS	1	0.867	0.941	32.834	8.435	8.435	0.000	0.000	0.000	0.000
124	A	177	TYR	0	-0.007	-0.004	34.009	0.247	0.247	0.000	0.000	0.000	0.000
125	A	178	TYR	0	-0.012	0.015	29.798	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	179	THR	0	-0.001	-0.003	29.231	0.023	0.023	0.000	0.000	0.000	0.000
127	A	180	PRO	0	0.075	0.012	28.690	-0.291	-0.291	0.000	0.000	0.000	0.000
128	A	181	HIS	0	0.007	0.013	25.168	-0.743	-0.743	0.000	0.000	0.000	0.000
129	A	182	HIS	0	0.055	0.030	24.109	-0.431	-0.431	0.000	0.000	0.000	0.000
130	A	183	LEU	0	-0.016	0.009	24.653	-0.456	-0.456	0.000	0.000	0.000	0.000
131	A	184	LEU	0	0.032	0.010	21.434	-0.387	-0.387	0.000	0.000	0.000	0.000
132	A	185	ALA	0	0.008	0.013	20.141	-0.757	-0.757	0.000	0.000	0.000	0.000
133	A	186	HIS	0	0.027	0.018	19.671	-0.796	-0.796	0.000	0.000	0.000	0.000
134	A	187	ALA	0	-0.012	-0.018	20.053	-0.594	-0.594	0.000	0.000	0.000	0.000
135	A	188	LEU	0	-0.017	-0.018	16.512	-0.708	-0.708	0.000	0.000	0.000	0.000
136	A	189	PHE	0	0.036	0.033	15.495	-1.366	-1.366	0.000	0.000	0.000	0.000
137	A	190	VAL	0	0.001	-0.008	15.307	-1.019	-1.019	0.000	0.000	0.000	0.000
138	A	191	LEU	0	-0.061	-0.029	15.611	-0.734	-0.734	0.000	0.000	0.000	0.000
139	A	192	ASN	0	-0.022	-0.020	11.546	-2.300	-2.300	0.000	0.000	0.000	0.000
140	A	193	HIS	0	0.003	-0.019	10.454	-2.321	-2.321	0.000	0.000	0.000	0.000
141	A	194	VAL	0	-0.014	0.021	12.299	0.211	0.211	0.000	0.000	0.000	0.000
142	A	195	ASN	0	-0.029	-0.021	14.496	0.638	0.638	0.000	0.000	0.000	0.000
143	A	196	MET	0	-0.001	-0.002	11.072	-1.873	-1.873	0.000	0.000	0.000	0.000
144	A	197	ASP	-1	-0.821	-0.889	8.822	-31.544	-31.544	0.000	0.000	0.000	0.000
145	A	198	ASN	0	0.029	-0.004	12.205	0.103	0.103	0.000	0.000	0.000	0.000
146	A	199	GLN	0	-0.052	-0.027	8.930	0.660	0.660	0.000	0.000	0.000	0.000
147	A	200	GLY	0	-0.007	0.005	10.001	-1.082	-1.082	0.000	0.000	0.000	0.000
148	A	201	HIS	1	0.803	0.889	5.916	37.150	37.150	0.000	0.000	0.000	0.000
149	A	202	THR	0	0.024	0.005	7.921	1.187	1.187	0.000	0.000	0.000	0.000
150	A	203	ALA	0	0.027	-0.001	6.843	-5.115	-5.115	0.000	0.000	0.000	0.000
151	A	204	ALA	0	0.034	0.013	6.562	-4.916	-4.916	0.000	0.000	0.000	0.000
152	A	205	GLU	-1	-0.757	-0.828	4.096	-44.680	-44.356	-0.001	-0.104	-0.219	0.000
153	A	206	ARG	1	0.775	0.866	2.117	3.713	5.108	3.926	-2.393	-2.929	-0.032
154	A	207	HIS	0	-0.038	-0.007	2.682	-17.797	-15.325	1.430	-1.545	-2.357	-0.018
155	A	208	TRP	0	0.015	0.010	2.500	-10.037	-7.203	2.238	-1.895	-3.177	-0.021
156	A	209	GLY	0	-0.075	-0.020	2.521	-8.539	-4.154	2.214	-2.743	-3.855	-0.032
157	A	210	PRO	0	-0.012	-0.007	3.159	6.446	6.347	0.167	0.524	-0.592	0.001
158	A	211	ILE	0	0.028	0.007	4.670	4.386	4.456	-0.001	-0.002	-0.066	0.000
159	A	212	SER	0	-0.008	0.005	4.687	-3.288	-3.250	-0.001	-0.005	-0.032	0.000
160	A	213	LEU	0	-0.013	-0.030	5.412	2.197	2.197	0.000	0.000	0.000	0.000
161	A	214	GLU	-1	-0.941	-0.961	8.011	-18.648	-18.648	0.000	0.000	0.000	0.000
162	A	215	VAL	0	-0.039	-0.026	11.038	1.092	1.092	0.000	0.000	0.000	0.000

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