FMO DATABASE

FMODB ID: P8N2Y

Calculation Name: 1U06-A-Xray28

Preferred Name:

Target Type:

Ligand Name: azide ion

ligand 3-letter code: AZI

PDB ID: 1U06

Chain ID: A

ChEMBL ID:

UniProt ID: P07751

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	99
LigandResidueName
LigandFragmentNumber	0
LigandCharge	AZI=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-393465.297029
FMO2-HF: Nuclear repulsion	367589.454617
FMO2-HF: Total energy	-25875.842412
FMO2-MP2: Total energy	-25951.497873

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:6:ACE)

Summations of interaction energy for fragment #1(A:6: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.
2.74	3.664	-0.007	-0.395	-0.521	0

Interaction energy analysis for fragmet #1(A:6:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.007

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

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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	8	LEU	0	0.017	0.022	3.827	1.209	1.877	-0.010	-0.293	-0.365
4	A	9	VAL	0	-0.002	-0.004	6.986	0.001	0.001	0.000	0.000	0.000
5	A	10	LEU	0	-0.034	-0.001	10.158	0.085	0.085	0.000	0.000	0.000
6	A	11	ALA	0	0.034	0.019	13.738	0.007	0.007	0.000	0.000	0.000
7	A	12	LEU	0	-0.029	-0.019	16.102	0.013	0.013	0.000	0.000	0.000
8	A	13	TYR	0	-0.020	-0.003	19.103	0.017	0.017	0.000	0.000	0.000
9	A	14	ASP	-1	-0.816	-0.888	19.756	-0.078	-0.078	0.000	0.000	0.000
10	A	15	TYR	0	-0.090	-0.063	19.155	-0.009	-0.009	0.000	0.000	0.000
11	A	16	GLN	0	0.003	-0.011	20.678	0.001	0.001	0.000	0.000	0.000
12	A	17	GLU	-1	-0.789	-0.812	20.515	0.037	0.037	0.000	0.000	0.000
13	A	18	LYS	1	0.910	0.948	22.002	0.032	0.032	0.000	0.000	0.000
14	A	19	SER	0	-0.017	-0.015	22.233	0.006	0.006	0.000	0.000	0.000
15	A	20	PRO	0	0.036	0.005	22.121	0.003	0.003	0.000	0.000	0.000
16	A	21	ARG	1	0.902	0.958	17.833	-0.110	-0.110	0.000	0.000	0.000
17	A	22	GLU	-1	-0.672	-0.792	17.268	0.008	0.008	0.000	0.000	0.000
18	A	23	VAL	0	-0.011	0.004	14.191	0.014	0.014	0.000	0.000	0.000
19	A	24	THR	0	0.018	-0.010	17.626	-0.021	-0.021	0.000	0.000	0.000
20	A	25	MET	0	-0.026	0.011	15.993	-0.002	-0.002	0.000	0.000	0.000
21	A	26	LYS	1	0.938	0.967	18.063	0.043	0.043	0.000	0.000	0.000
22	A	27	LYS	1	0.956	0.980	18.496	0.098	0.098	0.000	0.000	0.000
23	A	28	GLY	0	0.004	0.011	18.401	0.014	0.014	0.000	0.000	0.000
24	A	29	ASP	-1	-0.716	-0.818	14.841	-0.098	-0.098	0.000	0.000	0.000
25	A	30	ILE	0	-0.023	-0.012	9.989	-0.043	-0.043	0.000	0.000	0.000
26	A	31	LEU	0	-0.007	-0.003	10.096	0.068	0.068	0.000	0.000	0.000
27	A	32	THR	0	0.029	0.006	4.005	-0.370	-0.333	0.000	-0.017	-0.019
28	A	33	LEU	0	-0.068	-0.026	4.959	0.355	0.355	0.000	0.000	0.000
29	A	34	LEU	0	-0.024	-0.013	3.765	-0.027	0.180	0.004	-0.081	-0.129
30	A	35	ASN	0	0.005	0.011	5.939	0.026	0.026	0.000	0.000	0.000
31	A	36	SER	0	-0.002	-0.030	7.850	-0.055	-0.055	0.000	0.000	0.000
32	A	37	THR	0	-0.041	-0.033	10.006	-0.017	-0.017	0.000	0.000	0.000
33	A	38	ASN	0	-0.005	0.013	12.589	-0.012	-0.012	0.000	0.000	0.000
34	A	39	LYS	1	0.912	0.939	14.573	0.046	0.046	0.000	0.000	0.000
35	A	40	ASP	-1	-0.856	-0.921	16.875	-0.095	-0.095	0.000	0.000	0.000
36	A	41	TRP	0	0.070	0.047	16.036	-0.015	-0.015	0.000	0.000	0.000
37	A	42	TRP	0	-0.010	-0.008	10.580	-0.039	-0.039	0.000	0.000	0.000
38	A	43	LYS	1	0.894	0.959	9.841	-0.284	-0.284	0.000	0.000	0.000
39	A	44	VAL	0	0.008	-0.007	8.637	-0.022	-0.022	0.000	0.000	0.000
40	A	45	GLU	-1	-0.738	-0.814	8.456	0.641	0.641	0.000	0.000	0.000
41	A	46	VAL	0	0.020	0.013	10.204	-0.085	-0.085	0.000	0.000	0.000
42	A	47	ASN	0	-0.027	-0.011	12.328	0.023	0.023	0.000	0.000	0.000
43	A	48	ASP	-1	-0.905	-0.945	12.798	0.155	0.155	0.000	0.000	0.000
44	A	49	ARG	1	0.822	0.896	14.535	-0.055	-0.055	0.000	0.000	0.000
45	A	50	GLN	0	-0.029	-0.042	10.258	-0.016	-0.016	0.000	0.000	0.000
46	A	51	GLY	0	-0.032	-0.004	12.714	-0.010	-0.010	0.000	0.000	0.000
47	A	52	PHE	0	-0.070	-0.034	13.044	-0.006	-0.006	0.000	0.000	0.000
48	A	53	VAL	0	0.040	0.019	13.476	0.001	0.001	0.000	0.000	0.000
49	A	54	PRO	0	0.011	0.009	15.469	-0.011	-0.011	0.000	0.000	0.000
50	A	55	ALA	0	0.032	0.021	14.429	-0.022	-0.022	0.000	0.000	0.000
51	A	56	ALA	0	0.009	0.011	15.425	-0.038	-0.038	0.000	0.000	0.000
52	A	57	TYR	0	-0.043	-0.026	17.496	-0.002	-0.002	0.000	0.000	0.000
53	A	58	VAL	0	0.021	0.016	12.007	0.000	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.950	0.981	14.059	0.334	0.334	0.000	0.000	0.000
55	A	60	LYS	1	0.947	0.977	8.338	0.749	0.749	0.000	0.000	0.000
56	A	61	LEU	0	-0.062	-0.031	9.824	0.160	0.160	0.000	0.000	0.000
57	A	62	NME	0	0.012	0.020	10.111	-0.148	-0.148	0.000	0.000	0.000
58	A	101	AZI	-1	-0.984	-0.995	20.157	0.007	0.007	0.000	0.000	0.000
59	A	102	AZI	-1	-0.803	-0.884	24.622	-0.037	-0.037	0.000	0.000	0.000
60	A	103	AZI	-1	-0.882	-0.931	13.224	0.242	0.242	0.000	0.000	0.000
61	A	104	HOH	0	-0.033	-0.024	11.751	0.005	0.005	0.000	0.000	0.000
62	A	105	HOH	0	-0.012	-0.005	19.215	-0.005	-0.005	0.000	0.000	0.000
63	A	106	HOH	0	0.010	0.006	7.281	0.034	0.034	0.000	0.000	0.000
64	A	107	HOH	0	-0.054	-0.040	18.841	0.000	0.000	0.000	0.000	0.000
65	A	108	HOH	0	-0.019	-0.009	8.154	-0.042	-0.042	0.000	0.000	0.000
66	A	109	HOH	0	-0.012	-0.016	11.900	0.022	0.022	0.000	0.000	0.000
67	A	110	HOH	0	0.031	0.019	18.815	-0.007	-0.007	0.000	0.000	0.000
68	A	111	HOH	0	-0.018	-0.016	19.067	0.007	0.007	0.000	0.000	0.000
69	A	112	HOH	0	0.013	0.009	16.093	0.008	0.008	0.000	0.000	0.000
70	A	113	HOH	0	0.046	0.024	24.565	-0.005	-0.005	0.000	0.000	0.000
71	A	114	HOH	0	0.007	0.001	13.614	-0.036	-0.036	0.000	0.000	0.000
72	A	115	HOH	0	-0.025	-0.019	4.732	-0.202	-0.190	-0.001	-0.004	-0.008
73	A	116	HOH	0	-0.036	-0.026	15.725	-0.002	-0.002	0.000	0.000	0.000
74	A	117	HOH	0	-0.039	-0.025	17.262	-0.006	-0.006	0.000	0.000	0.000
75	A	118	HOH	0	-0.024	-0.009	14.844	-0.018	-0.018	0.000	0.000	0.000
76	A	119	HOH	0	-0.034	-0.025	18.043	0.003	0.003	0.000	0.000	0.000
77	A	120	HOH	0	-0.061	-0.044	23.105	-0.002	-0.002	0.000	0.000	0.000
78	A	123	HOH	0	-0.033	-0.032	17.812	0.004	0.004	0.000	0.000	0.000
79	A	124	HOH	0	-0.005	-0.014	16.142	-0.009	-0.009	0.000	0.000	0.000
80	A	126	HOH	0	0.025	0.016	16.521	0.002	0.002	0.000	0.000	0.000
81	A	127	HOH	0	0.061	0.053	5.529	0.131	0.131	0.000	0.000	0.000
82	A	128	HOH	0	-0.069	-0.066	20.646	0.003	0.003	0.000	0.000	0.000
83	A	129	HOH	0	-0.073	-0.061	23.578	-0.001	-0.001	0.000	0.000	0.000
84	A	130	HOH	0	-0.050	-0.039	22.129	0.000	0.000	0.000	0.000	0.000
85	A	133	HOH	0	0.009	0.005	21.947	0.003	0.003	0.000	0.000	0.000
86	A	134	HOH	0	-0.066	-0.058	21.996	0.001	0.001	0.000	0.000	0.000
87	A	135	HOH	0	-0.025	-0.010	19.434	-0.010	-0.010	0.000	0.000	0.000
88	A	136	HOH	0	0.013	0.004	18.315	-0.003	-0.003	0.000	0.000	0.000
89	A	137	HOH	0	-0.032	-0.020	23.860	-0.002	-0.002	0.000	0.000	0.000
90	A	139	HOH	0	-0.039	-0.043	9.756	0.033	0.033	0.000	0.000	0.000
91	A	141	HOH	0	-0.026	-0.023	16.860	-0.011	-0.011	0.000	0.000	0.000
92	A	142	HOH	0	-0.069	-0.050	18.296	0.004	0.004	0.000	0.000	0.000
93	A	143	HOH	0	-0.022	-0.011	19.589	-0.003	-0.003	0.000	0.000	0.000
94	A	147	HOH	0	-0.034	-0.018	25.657	0.000	0.000	0.000	0.000	0.000
95	A	150	HOH	0	-0.050	-0.028	18.341	0.009	0.009	0.000	0.000	0.000
96	A	151	HOH	0	-0.022	-0.017	15.731	-0.006	-0.006	0.000	0.000	0.000
97	A	153	HOH	0	-0.054	-0.029	6.661	0.182	0.182	0.000	0.000	0.000
98	A	155	HOH	0	0.002	-0.006	22.139	0.000	0.000	0.000	0.000	0.000
99	A	156	HOH	0	-0.054	-0.047	11.715	-0.009	-0.009	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE)