FMO DATABASE

FMODB ID: 9Y572

Calculation Name: 4CZD-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CZD

Chain ID: A

ChEMBL ID:

UniProt ID: B8J364

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

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	-1139161.65913
FMO2-HF: Nuclear repulsion	1082245.340327
FMO2-HF: Total energy	-56916.318803
FMO2-MP2: Total energy	-57083.13855

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:21:ACE )

Summations of interaction energy for fragment #1(A:21: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.
2.199	3.192	-0.005	-0.401	-0.587	-0.001

Interaction energy analysis for fragmet #1(A:21:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.022

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	23	MET	0	-0.023	0.004	3.814	1.507	2.367	-0.006	-0.375	-0.480	-0.001
4	A	24	ASP	-1	-0.742	-0.839	6.507	-0.440	-0.440	0.000	0.000	0.000	0.000
5	A	25	SER	0	-0.033	-0.044	9.357	0.080	0.080	0.000	0.000	0.000	0.000
6	A	26	MET	0	0.059	0.054	11.441	0.061	0.061	0.000	0.000	0.000	0.000
7	A	27	ASP	-1	-0.752	-0.897	8.497	-0.108	-0.108	0.000	0.000	0.000	0.000
8	A	28	ARG	1	0.845	0.923	5.411	1.055	1.055	0.000	0.000	0.000	0.000
9	A	29	GLN	0	0.030	0.018	9.550	0.082	0.082	0.000	0.000	0.000	0.000
10	A	30	LEU	0	0.025	0.015	12.452	0.034	0.034	0.000	0.000	0.000	0.000
11	A	31	LEU	0	-0.021	-0.038	7.602	0.049	0.049	0.000	0.000	0.000	0.000
12	A	32	ASP	-1	-0.940	-0.948	11.566	0.160	0.160	0.000	0.000	0.000	0.000
13	A	33	ILE	0	-0.027	-0.008	13.451	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	34	ILE	0	-0.030	-0.035	13.397	0.008	0.008	0.000	0.000	0.000	0.000
15	A	35	GLN	0	-0.093	-0.031	11.146	0.055	0.055	0.000	0.000	0.000	0.000
16	A	36	THR	0	-0.078	-0.027	15.261	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	37	GLY	0	0.015	-0.011	18.576	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	38	PHE	0	-0.031	-0.004	18.368	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	39	PRO	0	0.001	0.000	20.360	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	40	LEU	0	-0.008	0.003	23.647	0.000	0.000	0.000	0.000	0.000	0.000
21	A	41	SER	0	-0.010	-0.019	26.834	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	42	PRO	0	0.006	-0.008	27.833	0.003	0.003	0.000	0.000	0.000	0.000
23	A	43	ARG	1	0.901	0.963	27.591	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	44	PRO	0	0.027	0.029	22.934	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	45	TYR	0	0.045	-0.001	18.446	0.004	0.004	0.000	0.000	0.000	0.000
26	A	46	ALA	0	0.033	0.029	22.362	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	47	GLU	-1	-0.914	-0.947	24.370	0.039	0.039	0.000	0.000	0.000	0.000
28	A	48	LEU	0	-0.030	-0.026	18.123	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	49	GLY	0	0.041	0.026	20.837	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	50	GLN	0	-0.021	-0.023	22.218	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	51	ARG	1	0.892	0.959	21.038	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	52	LEU	0	-0.036	-0.027	16.280	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	53	GLY	0	-0.005	0.022	19.911	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	54	LEU	0	-0.025	-0.031	16.831	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	55	ASP	-1	-0.829	-0.916	21.338	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	56	GLU	-1	-0.847	-0.954	21.625	0.015	0.015	0.000	0.000	0.000	0.000
37	A	57	GLN	0	-0.074	-0.046	21.891	0.014	0.014	0.000	0.000	0.000	0.000
38	A	58	GLU	-1	-0.782	-0.880	17.613	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	59	VAL	0	-0.003	0.009	17.233	0.004	0.004	0.000	0.000	0.000	0.000
40	A	60	LEU	0	-0.041	-0.027	16.954	0.022	0.022	0.000	0.000	0.000	0.000
41	A	61	ASP	-1	-0.882	-0.935	17.740	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	62	ARG	1	0.771	0.854	12.159	0.179	0.179	0.000	0.000	0.000	0.000
43	A	63	VAL	0	-0.024	-0.005	12.722	0.042	0.042	0.000	0.000	0.000	0.000
44	A	64	ARG	1	0.903	0.944	13.889	0.002	0.002	0.000	0.000	0.000	0.000
45	A	65	GLY	0	0.051	0.032	12.802	0.027	0.027	0.000	0.000	0.000	0.000
46	A	66	LEU	0	0.011	-0.008	7.580	0.066	0.066	0.000	0.000	0.000	0.000
47	A	67	LYS	1	0.934	0.986	9.882	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	68	ALA	0	-0.035	-0.013	12.438	0.039	0.039	0.000	0.000	0.000	0.000
49	A	69	ARG	1	0.864	0.924	4.494	0.560	0.608	0.000	-0.009	-0.039	0.000
50	A	70	LYS	1	0.908	0.950	7.808	-0.120	-0.120	0.000	0.000	0.000	0.000
51	A	71	ILE	0	-0.002	0.025	4.131	0.030	0.115	0.001	-0.017	-0.068	0.000
52	A	72	ILE	0	-0.026	-0.001	7.626	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	73	ARG	1	0.970	0.978	11.124	-0.486	-0.486	0.000	0.000	0.000	0.000
54	A	74	ARG	1	0.870	0.915	13.305	-0.270	-0.270	0.000	0.000	0.000	0.000
55	A	75	LEU	0	0.012	0.021	15.899	0.021	0.021	0.000	0.000	0.000	0.000
56	A	76	GLY	0	0.012	-0.005	17.953	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	77	ALA	0	0.028	0.031	21.044	0.008	0.008	0.000	0.000	0.000	0.000
58	A	78	ASN	0	0.000	-0.012	19.223	0.020	0.020	0.000	0.000	0.000	0.000
59	A	79	PHE	0	0.055	0.028	23.041	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	80	GLN	0	0.006	0.011	25.956	0.002	0.002	0.000	0.000	0.000	0.000
61	A	81	SER	0	0.072	0.007	28.199	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	82	ALA	0	0.063	0.041	30.615	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	83	LYS	1	0.889	0.937	31.604	-0.084	-0.084	0.000	0.000	0.000	0.000
64	A	84	LEU	0	-0.037	-0.006	30.451	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	85	GLY	0	0.012	0.018	34.319	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	86	PHE	0	-0.011	0.012	33.440	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	87	VAL	0	-0.046	-0.025	35.019	0.002	0.002	0.000	0.000	0.000	0.000
68	A	88	SER	0	0.010	-0.006	31.184	0.001	0.001	0.000	0.000	0.000	0.000
69	A	89	THR	0	-0.031	-0.018	34.250	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	90	LEU	0	0.019	0.028	32.002	0.006	0.006	0.000	0.000	0.000	0.000
71	A	91	CYS	0	-0.017	-0.003	34.959	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	92	ALA	0	0.024	0.019	36.424	0.004	0.004	0.000	0.000	0.000	0.000
73	A	93	ALA	0	0.034	0.014	38.793	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	94	LYS	1	0.924	0.978	40.455	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	95	VAL	0	-0.006	-0.008	40.439	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	96	PRO	0	0.028	0.028	42.547	0.001	0.001	0.000	0.000	0.000	0.000
77	A	97	GLN	0	0.024	-0.014	40.541	0.003	0.003	0.000	0.000	0.000	0.000
78	A	98	ASP	-1	-0.932	-0.956	43.993	0.041	0.041	0.000	0.000	0.000	0.000
79	A	99	LYS	1	0.952	0.969	45.157	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	100	MET	0	-0.027	0.001	38.763	0.003	0.003	0.000	0.000	0.000	0.000
81	A	101	ASP	-1	-0.890	-0.953	39.428	0.060	0.060	0.000	0.000	0.000	0.000
82	A	102	ALA	0	-0.001	0.007	40.196	0.002	0.002	0.000	0.000	0.000	0.000
83	A	103	PHE	0	0.014	-0.008	38.793	0.002	0.002	0.000	0.000	0.000	0.000
84	A	104	VAL	0	0.002	-0.008	34.884	0.003	0.003	0.000	0.000	0.000	0.000
85	A	105	ALA	0	0.000	0.009	36.483	0.005	0.005	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.901	-0.951	38.276	0.056	0.056	0.000	0.000	0.000	0.000
87	A	107	VAL	0	-0.043	-0.012	34.894	0.002	0.002	0.000	0.000	0.000	0.000
88	A	108	ASN	0	0.025	-0.008	32.483	0.006	0.006	0.000	0.000	0.000	0.000
89	A	109	ALA	0	-0.020	0.018	34.106	0.003	0.003	0.000	0.000	0.000	0.000
90	A	110	LYS	1	0.841	0.921	36.166	-0.066	-0.066	0.000	0.000	0.000	0.000
91	A	111	PRO	0	0.034	0.005	33.050	0.005	0.005	0.000	0.000	0.000	0.000
92	A	112	GLY	0	0.012	0.011	32.113	0.006	0.006	0.000	0.000	0.000	0.000
93	A	113	VAL	0	-0.038	-0.007	32.020	0.003	0.003	0.000	0.000	0.000	0.000
94	A	114	THR	0	-0.024	-0.006	27.116	0.000	0.000	0.000	0.000	0.000	0.000
95	A	115	HIS	0	-0.034	-0.020	23.486	0.001	0.001	0.000	0.000	0.000	0.000
96	A	116	ASN	0	0.056	0.011	28.487	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	117	TYR	0	-0.047	-0.024	23.954	0.010	0.010	0.000	0.000	0.000	0.000
98	A	118	LEU	0	0.050	0.042	30.834	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	119	ARG	1	0.842	0.905	27.523	-0.105	-0.105	0.000	0.000	0.000	0.000
100	A	120	GLU	-1	-0.933	-0.969	33.512	0.063	0.063	0.000	0.000	0.000	0.000
101	A	121	HIS	0	0.004	0.005	35.406	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	122	ASP	-1	-0.873	-0.930	38.540	0.049	0.049	0.000	0.000	0.000	0.000
103	A	123	TYR	0	-0.041	-0.033	39.256	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	124	ASN	0	0.074	0.047	37.057	0.004	0.004	0.000	0.000	0.000	0.000
105	A	125	ILE	0	-0.003	0.022	35.645	0.005	0.005	0.000	0.000	0.000	0.000
106	A	126	TRP	0	-0.026	-0.040	33.026	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	127	PHE	0	0.022	-0.004	32.314	0.006	0.006	0.000	0.000	0.000	0.000
108	A	128	THR	0	-0.046	-0.010	29.629	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	129	LEU	0	0.010	0.008	32.283	0.000	0.000	0.000	0.000	0.000	0.000
110	A	130	ILE	0	-0.069	-0.040	29.418	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	131	SER	0	0.002	-0.028	34.031	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	132	PRO	0	0.037	0.011	36.960	0.002	0.002	0.000	0.000	0.000	0.000
113	A	133	SER	0	0.019	0.009	38.747	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	134	ARG	1	0.878	0.913	37.190	-0.066	-0.066	0.000	0.000	0.000	0.000
115	A	135	GLU	-1	-0.870	-0.937	42.353	0.050	0.050	0.000	0.000	0.000	0.000
116	A	136	GLU	-1	-0.847	-0.909	41.825	0.056	0.056	0.000	0.000	0.000	0.000
117	A	137	THR	0	-0.011	0.001	38.228	0.001	0.001	0.000	0.000	0.000	0.000
118	A	138	GLN	0	-0.029	-0.001	41.033	0.002	0.002	0.000	0.000	0.000	0.000
119	A	139	ALA	0	0.060	0.033	44.258	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	140	ILE	0	-0.033	-0.019	39.049	0.000	0.000	0.000	0.000	0.000	0.000
121	A	141	LEU	0	-0.042	-0.036	39.463	0.000	0.000	0.000	0.000	0.000	0.000
122	A	142	ASP	-1	-0.826	-0.905	43.067	0.046	0.046	0.000	0.000	0.000	0.000
123	A	143	GLY	0	0.005	0.003	45.825	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	144	ILE	0	-0.022	-0.014	39.685	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	145	THR	0	-0.023	-0.010	44.126	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	146	GLN	0	-0.059	-0.018	46.739	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	147	ALA	0	-0.008	0.008	45.789	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	148	THR	0	-0.026	-0.029	43.466	0.000	0.000	0.000	0.000	0.000	0.000
129	A	149	GLY	0	-0.001	-0.001	46.902	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	150	VAL	0	-0.060	-0.026	43.857	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	151	PRO	0	0.012	0.008	45.856	0.001	0.001	0.000	0.000	0.000	0.000
132	A	152	ILE	0	-0.018	-0.007	40.699	0.002	0.002	0.000	0.000	0.000	0.000
133	A	153	LEU	0	-0.052	-0.017	41.279	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	154	ASN	0	0.037	0.005	40.372	0.007	0.007	0.000	0.000	0.000	0.000
135	A	155	LEU	0	-0.036	-0.029	37.931	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	156	PRO	0	0.012	0.016	37.111	0.005	0.005	0.000	0.000	0.000	0.000
137	A	157	ALA	0	0.002	0.006	34.418	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	158	THR	0	-0.019	-0.023	36.386	0.000	0.000	0.000	0.000	0.000	0.000
139	A	159	LYS	1	0.934	0.965	36.485	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	160	LEU	0	0.025	0.023	28.613	0.003	0.003	0.000	0.000	0.000	0.000
141	A	161	PHE	0	0.015	-0.001	31.410	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	162	LYS	1	0.972	0.975	23.782	-0.123	-0.123	0.000	0.000	0.000	0.000
143	A	163	ILE	0	0.020	0.012	24.317	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	164	ARG	1	0.832	0.932	15.332	-0.312	-0.312	0.000	0.000	0.000	0.000
145	A	165	VAL	0	0.002	-0.017	19.450	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	166	ASP	-1	-0.853	-0.906	15.571	0.283	0.283	0.000	0.000	0.000	0.000
147	A	167	NME	0	0.015	0.007	12.205	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ACE )