FMO DATABASE

FMODB ID: PZN6N

Calculation Name: 3ZBD-A-Xray28

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZBD

Chain ID: A

ChEMBL ID:

UniProt ID: P0C6V2

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	185
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1076852.601514
FMO2-HF: Nuclear repulsion	1026098.302358
FMO2-HF: Total energy	-50754.299156
FMO2-MP2: Total energy	-50898.199791

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:-5:ACE)

Summations of interaction energy for fragment #1(A:-5: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.
0.279	1.126	-0.01	-0.35	-0.487	0

Interaction energy analysis for fragmet #1(A:-5:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.010

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].
3	A	-3	HIS	0	0.085	0.065	3.864	0.581	1.428	-0.010	-0.350	-0.487
4	A	-2	HIS	0	-0.018	-0.022	6.498	-0.203	-0.203	0.000	0.000	0.000
5	A	-1	HIS	0	0.025	0.027	9.475	0.072	0.072	0.000	0.000	0.000
6	A	0	HIS	0	-0.076	-0.038	10.835	0.051	0.051	0.000	0.000	0.000
7	A	1	MET	0	0.003	0.010	15.044	-0.002	-0.002	0.000	0.000	0.000
8	A	2	SER	0	0.006	-0.010	16.114	0.010	0.010	0.000	0.000	0.000
9	A	3	SER	0	-0.073	-0.035	18.250	0.002	0.002	0.000	0.000	0.000
10	A	4	LYS	1	0.860	0.935	21.851	-0.002	-0.002	0.000	0.000	0.000
11	A	5	GLN	0	0.045	0.027	25.253	-0.006	-0.006	0.000	0.000	0.000
12	A	6	PHE	0	-0.036	-0.019	27.445	0.006	0.006	0.000	0.000	0.000
13	A	7	LYS	1	0.912	0.962	31.698	0.019	0.019	0.000	0.000	0.000
14	A	8	ILE	0	-0.051	-0.014	32.934	0.003	0.003	0.000	0.000	0.000
15	A	9	LEU	0	-0.031	-0.005	36.988	-0.002	-0.002	0.000	0.000	0.000
16	A	10	VAL	0	0.012	0.004	38.266	0.001	0.001	0.000	0.000	0.000
17	A	11	ASN	0	0.009	-0.010	40.847	0.001	0.001	0.000	0.000	0.000
18	A	12	GLU	-1	-0.829	-0.921	42.735	-0.026	-0.026	0.000	0.000	0.000
19	A	13	ASP	-1	-0.800	-0.888	45.018	-0.017	-0.017	0.000	0.000	0.000
20	A	14	TYR	0	-0.038	-0.015	47.910	0.001	0.001	0.000	0.000	0.000
21	A	15	GLN	0	0.031	0.030	48.034	-0.001	-0.001	0.000	0.000	0.000
22	A	16	VAL	0	-0.019	-0.011	45.103	0.001	0.001	0.000	0.000	0.000
23	A	17	ASN	0	-0.011	0.004	47.687	-0.001	-0.001	0.000	0.000	0.000
24	A	18	VAL	0	0.016	0.003	42.646	0.001	0.001	0.000	0.000	0.000
25	A	19	PRO	0	-0.015	0.011	42.770	0.000	0.000	0.000	0.000	0.000
26	A	20	SER	0	0.024	0.010	40.860	-0.001	-0.001	0.000	0.000	0.000
27	A	21	LEU	0	-0.003	-0.010	37.845	0.002	0.002	0.000	0.000	0.000
28	A	22	PRO	0	0.044	0.023	38.627	-0.001	-0.001	0.000	0.000	0.000
29	A	23	ILE	0	0.048	0.015	31.817	0.001	0.001	0.000	0.000	0.000
30	A	24	ARG	1	0.935	0.973	32.577	-0.022	-0.022	0.000	0.000	0.000
31	A	25	ASP	-1	-0.766	-0.878	33.620	0.014	0.014	0.000	0.000	0.000
32	A	26	VAL	0	0.020	0.024	33.148	0.001	0.001	0.000	0.000	0.000
33	A	27	LEU	0	-0.013	-0.001	28.036	0.000	0.000	0.000	0.000	0.000
34	A	28	GLN	0	-0.039	-0.017	30.068	0.004	0.004	0.000	0.000	0.000
35	A	29	GLU	-1	-0.774	-0.853	32.064	0.008	0.008	0.000	0.000	0.000
36	A	30	ILE	0	0.012	0.019	28.015	0.000	0.000	0.000	0.000	0.000
37	A	31	LYS	1	0.923	0.970	26.020	-0.032	-0.032	0.000	0.000	0.000
38	A	32	TYR	0	0.009	0.012	28.929	0.003	0.003	0.000	0.000	0.000
39	A	33	CYS	0	0.050	0.025	31.999	0.000	0.000	0.000	0.000	0.000
40	A	34	TYR	0	-0.005	0.031	22.486	-0.003	-0.003	0.000	0.000	0.000
41	A	35	ARG	1	0.916	0.956	24.578	-0.037	-0.037	0.000	0.000	0.000
42	A	36	ASN	0	-0.048	-0.031	29.396	0.001	0.001	0.000	0.000	0.000
43	A	37	GLY	0	0.027	0.052	32.322	-0.001	-0.001	0.000	0.000	0.000
44	A	38	PHE	0	0.013	-0.008	30.826	0.002	0.002	0.000	0.000	0.000
45	A	39	GLU	-1	-0.839	-0.898	36.143	0.001	0.001	0.000	0.000	0.000
46	A	40	GLY	0	-0.007	-0.017	39.630	0.001	0.001	0.000	0.000	0.000
47	A	41	TYR	0	-0.082	-0.076	37.359	0.000	0.000	0.000	0.000	0.000
48	A	42	VAL	0	0.008	0.009	40.063	0.000	0.000	0.000	0.000	0.000
49	A	43	PHE	0	0.008	-0.010	34.118	0.001	0.001	0.000	0.000	0.000
50	A	44	VAL	0	0.002	0.010	38.338	0.000	0.000	0.000	0.000	0.000
51	A	45	PRO	0	0.051	0.025	37.838	-0.001	-0.001	0.000	0.000	0.000
52	A	46	GLU	-1	-0.840	-0.920	36.697	-0.030	-0.030	0.000	0.000	0.000
53	A	47	TYR	0	-0.028	-0.032	38.725	0.001	0.001	0.000	0.000	0.000
54	A	48	CYS	0	-0.041	-0.001	41.647	0.001	0.001	0.000	0.000	0.000
55	A	49	ARG	1	0.782	0.859	38.430	0.027	0.027	0.000	0.000	0.000
56	A	50	ASP	-1	-0.895	-0.935	42.926	-0.017	-0.017	0.000	0.000	0.000
57	A	51	LEU	0	-0.045	-0.004	45.413	0.002	0.002	0.000	0.000	0.000
58	A	52	VAL	0	-0.039	-0.019	42.307	0.002	0.002	0.000	0.000	0.000
59	A	53	ASP	-1	-0.828	-0.892	45.569	-0.010	-0.010	0.000	0.000	0.000
60	A	54	CYS	0	-0.053	-0.029	44.750	0.001	0.001	0.000	0.000	0.000
61	A	55	ASP	-1	-0.815	-0.909	46.902	-0.004	-0.004	0.000	0.000	0.000
62	A	56	ARG	1	0.843	0.921	44.802	-0.001	-0.001	0.000	0.000	0.000
63	A	57	LYS	1	0.991	0.990	43.917	0.010	0.010	0.000	0.000	0.000
64	A	58	ASP	-1	-0.886	-0.937	42.470	-0.003	-0.003	0.000	0.000	0.000
65	A	59	HIS	0	-0.028	-0.007	40.190	0.000	0.000	0.000	0.000	0.000
66	A	60	TYR	0	-0.026	-0.016	35.298	-0.002	-0.002	0.000	0.000	0.000
67	A	61	VAL	0	0.062	0.033	36.975	0.002	0.002	0.000	0.000	0.000
68	A	62	ILE	0	-0.038	-0.014	31.868	0.000	0.000	0.000	0.000	0.000
69	A	63	GLY	0	0.020	0.015	32.477	-0.001	-0.001	0.000	0.000	0.000
70	A	64	VAL	0	0.024	0.012	29.724	0.001	0.001	0.000	0.000	0.000
71	A	65	LEU	0	-0.019	-0.019	27.452	-0.001	-0.001	0.000	0.000	0.000
72	A	66	GLY	0	0.024	0.012	25.982	-0.003	-0.003	0.000	0.000	0.000
73	A	67	ASN	0	-0.006	-0.016	26.216	0.009	0.009	0.000	0.000	0.000
74	A	68	GLY	0	-0.009	-0.004	24.398	-0.007	-0.007	0.000	0.000	0.000
75	A	69	VAL	0	-0.030	-0.006	21.222	0.007	0.007	0.000	0.000	0.000
76	A	70	SER	0	-0.018	-0.012	23.433	-0.004	-0.004	0.000	0.000	0.000
77	A	71	ASP	-1	-0.890	-0.960	22.451	-0.052	-0.052	0.000	0.000	0.000
78	A	72	LEU	0	-0.015	0.002	25.228	0.002	0.002	0.000	0.000	0.000
79	A	73	LYS	1	0.972	0.981	25.960	0.027	0.027	0.000	0.000	0.000
80	A	74	PRO	0	-0.036	-0.010	28.958	-0.001	-0.001	0.000	0.000	0.000
81	A	75	VAL	0	-0.013	0.006	32.019	-0.002	-0.002	0.000	0.000	0.000
82	A	76	LEU	0	0.006	0.007	34.498	0.002	0.002	0.000	0.000	0.000
83	A	77	LEU	0	0.047	0.003	37.846	-0.002	-0.002	0.000	0.000	0.000
84	A	78	THR	0	0.022	0.015	40.358	-0.002	-0.002	0.000	0.000	0.000
85	A	79	GLU	-1	-0.830	-0.879	33.611	-0.028	-0.028	0.000	0.000	0.000
86	A	80	PRO	0	0.060	0.034	35.854	-0.001	-0.001	0.000	0.000	0.000
87	A	81	SER	0	-0.008	0.012	30.436	-0.004	-0.004	0.000	0.000	0.000
88	A	82	VAL	0	0.075	0.034	31.612	0.001	0.001	0.000	0.000	0.000
89	A	83	MET	0	-0.019	0.000	26.879	-0.003	-0.003	0.000	0.000	0.000
90	A	84	LEU	0	-0.029	0.006	30.433	-0.001	-0.001	0.000	0.000	0.000
91	A	85	GLN	0	0.024	0.024	30.541	0.000	0.000	0.000	0.000	0.000
92	A	86	GLY	0	0.084	0.037	33.435	0.001	0.001	0.000	0.000	0.000
93	A	87	PHE	0	-0.039	-0.009	34.563	0.000	0.000	0.000	0.000	0.000
94	A	88	ILE	0	0.000	0.017	32.636	0.000	0.000	0.000	0.000	0.000
95	A	89	VAL	0	0.006	-0.010	36.608	0.002	0.002	0.000	0.000	0.000
96	A	90	ARG	1	0.861	0.927	39.811	0.000	0.000	0.000	0.000	0.000
97	A	91	ALA	0	0.020	0.004	42.237	0.000	0.000	0.000	0.000	0.000
98	A	92	ASN	0	0.003	-0.001	44.761	0.000	0.000	0.000	0.000	0.000
99	A	93	CYS	0	0.002	0.029	46.456	0.000	0.000	0.000	0.000	0.000
100	A	94	ASN	0	0.009	0.000	46.933	0.001	0.001	0.000	0.000	0.000
101	A	95	GLY	0	0.077	0.028	44.683	0.000	0.000	0.000	0.000	0.000
102	A	96	VAL	0	-0.018	0.012	41.965	0.001	0.001	0.000	0.000	0.000
103	A	97	LEU	0	-0.021	-0.013	39.589	0.000	0.000	0.000	0.000	0.000
104	A	98	GLU	-1	-0.896	-0.940	36.243	-0.031	-0.031	0.000	0.000	0.000
105	A	99	ASP	-1	-0.954	-0.984	31.982	-0.026	-0.026	0.000	0.000	0.000
106	A	100	PHE	0	-0.006	0.000	30.599	-0.003	-0.003	0.000	0.000	0.000
107	A	101	ASP	-1	-0.814	-0.870	24.471	-0.054	-0.054	0.000	0.000	0.000
108	A	102	LEU	0	-0.014	-0.010	25.878	-0.003	-0.003	0.000	0.000	0.000
109	A	103	LYS	1	0.940	0.962	18.842	0.075	0.075	0.000	0.000	0.000
110	A	104	ILE	0	-0.028	-0.005	22.829	-0.001	-0.001	0.000	0.000	0.000
111	A	105	ALA	-1	-0.786	-0.849	21.599	-0.013	-0.013	0.000	0.000	0.000
112	A	2004	HOH	0	0.034	0.014	13.673	-0.022	-0.022	0.000	0.000	0.000
113	A	2006	HOH	0	0.004	-0.012	19.731	-0.001	-0.001	0.000	0.000	0.000
114	A	2007	HOH	0	-0.063	-0.056	20.117	0.005	0.005	0.000	0.000	0.000
115	A	2015	HOH	0	-0.030	-0.020	30.912	0.001	0.001	0.000	0.000	0.000
116	A	2018	HOH	0	0.029	0.015	34.927	0.000	0.000	0.000	0.000	0.000
117	A	2019	HOH	0	-0.015	-0.018	37.261	0.001	0.001	0.000	0.000	0.000
118	A	2020	HOH	0	0.008	0.011	38.683	0.001	0.001	0.000	0.000	0.000
119	A	2021	HOH	0	0.019	0.014	38.912	-0.001	-0.001	0.000	0.000	0.000
120	A	2022	HOH	0	-0.040	-0.041	46.636	0.000	0.000	0.000	0.000	0.000
121	A	2023	HOH	0	-0.013	-0.007	44.270	0.000	0.000	0.000	0.000	0.000
122	A	2027	HOH	0	-0.035	-0.016	51.149	0.000	0.000	0.000	0.000	0.000
123	A	2028	HOH	0	-0.041	-0.021	46.665	0.000	0.000	0.000	0.000	0.000
124	A	2029	HOH	0	-0.046	-0.038	52.056	0.000	0.000	0.000	0.000	0.000
125	A	2032	HOH	0	-0.031	-0.016	52.048	0.000	0.000	0.000	0.000	0.000
126	A	2033	HOH	0	-0.020	-0.018	51.062	0.000	0.000	0.000	0.000	0.000
127	A	2034	HOH	0	-0.045	-0.030	50.118	0.000	0.000	0.000	0.000	0.000
128	A	2035	HOH	0	0.010	0.006	50.311	0.000	0.000	0.000	0.000	0.000
129	A	2036	HOH	0	0.009	-0.002	46.864	0.000	0.000	0.000	0.000	0.000
130	A	2037	HOH	0	-0.017	-0.015	39.866	0.000	0.000	0.000	0.000	0.000
131	A	2040	HOH	0	-0.006	-0.014	44.767	0.000	0.000	0.000	0.000	0.000
132	A	2044	HOH	0	-0.044	-0.029	31.520	0.001	0.001	0.000	0.000	0.000
133	A	2047	HOH	0	-0.061	-0.047	35.993	0.000	0.000	0.000	0.000	0.000
134	A	2048	HOH	0	-0.045	-0.031	41.175	-0.001	-0.001	0.000	0.000	0.000
135	A	2053	HOH	0	-0.046	-0.028	27.571	0.002	0.002	0.000	0.000	0.000
136	A	2056	HOH	0	0.006	-0.005	35.960	0.001	0.001	0.000	0.000	0.000
137	A	2059	HOH	0	-0.034	-0.030	26.301	0.002	0.002	0.000	0.000	0.000
138	A	2062	HOH	0	-0.020	-0.019	36.199	-0.001	-0.001	0.000	0.000	0.000
139	A	2063	HOH	0	-0.037	-0.028	35.496	0.001	0.001	0.000	0.000	0.000
140	A	2065	HOH	0	-0.052	-0.035	36.587	0.001	0.001	0.000	0.000	0.000
141	A	2066	HOH	0	-0.040	-0.033	39.369	0.000	0.000	0.000	0.000	0.000
142	A	2067	HOH	0	0.034	0.021	42.360	0.000	0.000	0.000	0.000	0.000
143	A	2068	HOH	0	-0.060	-0.038	44.013	0.000	0.000	0.000	0.000	0.000
144	A	2070	HOH	0	0.017	0.008	37.317	-0.001	-0.001	0.000	0.000	0.000
145	A	2071	HOH	0	0.013	0.007	37.629	-0.001	-0.001	0.000	0.000	0.000
146	A	2073	HOH	0	-0.013	-0.002	35.195	-0.001	-0.001	0.000	0.000	0.000
147	A	2074	HOH	0	0.000	0.002	42.424	-0.001	-0.001	0.000	0.000	0.000
148	A	2076	HOH	0	0.003	-0.004	35.966	0.001	0.001	0.000	0.000	0.000
149	A	2077	HOH	0	-0.046	-0.026	48.578	0.000	0.000	0.000	0.000	0.000
150	A	2079	HOH	0	-0.030	-0.024	51.297	0.000	0.000	0.000	0.000	0.000
151	A	2080	HOH	0	-0.041	-0.022	52.531	0.000	0.000	0.000	0.000	0.000
152	A	2081	HOH	0	-0.007	-0.004	49.002	0.000	0.000	0.000	0.000	0.000
153	A	2082	HOH	0	-0.009	-0.006	48.274	0.000	0.000	0.000	0.000	0.000
154	A	2083	HOH	0	-0.043	-0.020	52.585	0.000	0.000	0.000	0.000	0.000
155	A	2085	HOH	0	0.006	0.012	42.538	-0.001	-0.001	0.000	0.000	0.000
156	A	2086	HOH	0	-0.003	0.000	40.883	-0.001	-0.001	0.000	0.000	0.000
157	A	2088	HOH	0	-0.013	-0.014	36.118	0.000	0.000	0.000	0.000	0.000
158	A	2089	HOH	0	0.016	-0.009	37.557	0.000	0.000	0.000	0.000	0.000
159	A	2090	HOH	0	0.003	0.009	30.588	-0.003	-0.003	0.000	0.000	0.000
160	A	2091	HOH	0	-0.029	-0.022	29.450	0.002	0.002	0.000	0.000	0.000
161	A	2092	HOH	0	-0.008	-0.023	26.776	0.002	0.002	0.000	0.000	0.000
162	A	2093	HOH	0	-0.009	-0.018	34.596	0.001	0.001	0.000	0.000	0.000
163	A	2094	HOH	0	-0.032	-0.025	40.704	0.000	0.000	0.000	0.000	0.000
164	A	2095	HOH	0	-0.035	-0.029	39.427	0.000	0.000	0.000	0.000	0.000
165	A	2096	HOH	0	-0.045	-0.028	31.414	0.000	0.000	0.000	0.000	0.000
166	A	2097	HOH	0	-0.035	-0.023	36.618	0.000	0.000	0.000	0.000	0.000
167	A	2099	HOH	0	-0.052	-0.034	34.782	0.000	0.000	0.000	0.000	0.000
168	A	2100	HOH	0	0.005	-0.002	31.987	-0.002	-0.002	0.000	0.000	0.000
169	A	2101	HOH	0	-0.055	-0.047	34.787	-0.001	-0.001	0.000	0.000	0.000
170	A	2102	HOH	0	-0.044	-0.028	36.051	0.000	0.000	0.000	0.000	0.000
171	A	2103	HOH	0	0.028	0.027	44.620	0.000	0.000	0.000	0.000	0.000
172	A	2104	HOH	0	-0.046	-0.032	43.794	0.000	0.000	0.000	0.000	0.000
173	A	2107	HOH	0	-0.004	-0.004	45.992	0.000	0.000	0.000	0.000	0.000
174	A	2108	HOH	0	-0.049	-0.029	49.880	0.000	0.000	0.000	0.000	0.000
175	A	2109	HOH	0	0.022	0.015	50.321	0.000	0.000	0.000	0.000	0.000
176	A	2111	HOH	0	0.021	0.016	51.287	0.000	0.000	0.000	0.000	0.000
177	A	2112	HOH	0	-0.007	-0.005	42.830	0.001	0.001	0.000	0.000	0.000
178	A	2113	HOH	0	-0.002	-0.005	40.910	0.001	0.001	0.000	0.000	0.000
179	A	2114	HOH	0	0.044	0.023	35.040	0.001	0.001	0.000	0.000	0.000
180	A	2115	HOH	0	0.052	0.034	28.454	0.002	0.002	0.000	0.000	0.000
181	A	2116	HOH	0	-0.048	-0.034	22.513	-0.005	-0.005	0.000	0.000	0.000
182	A	2118	HOH	0	-0.045	-0.037	19.684	0.002	0.002	0.000	0.000	0.000
183	A	2119	HOH	0	-0.033	-0.018	19.791	-0.004	-0.004	0.000	0.000	0.000
184	A	2120	HOH	0	-0.026	-0.025	24.806	-0.001	-0.001	0.000	0.000	0.000
185	A	2121	HOH	0	-0.046	-0.025	21.932	0.003	0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ACE)