FMO DATABASE

FMODB ID: PZ22N

Calculation Name: 3NZN-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NZN

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PS17

Base Structure: X-ray

Registration Date: 2017-12-04

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	No
Procedure	Auto-FMO protocol ver. 1.20181213

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	108
LigandResidueName
LigandFragmentNumber	0
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-853391.086076
FMO2-HF: Nuclear repulsion	809300.422519
FMO2-HF: Total energy	-44090.663557
FMO2-MP2: Total energy	-44214.827124

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:1:SER)

Summations of interaction energy for fragment #1(A:1:SER)

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.
-282.241	-277.565	11.57	-8.621	-7.625	-0.066

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.781 / q_NPA : 0.873

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ALA	0	0.042	0.038	3.798	-1.028	1.553	-0.029	-1.391	-1.161	-0.004
4	A	4	VAL	0	-0.026	-0.016	6.453	0.693	0.693	0.000	0.000	0.000	0.000
5	A	5	ASN	0	0.095	0.048	10.066	0.153	0.153	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.017	-0.004	13.361	-0.101	-0.101	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.055	-0.037	16.098	0.912	0.912	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.034	-0.003	13.822	0.460	0.460	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.052	-0.021	13.404	-0.921	-0.921	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.869	0.934	6.985	37.096	37.096	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.782	-0.925	9.880	-25.720	-25.720	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.867	0.941	7.072	28.420	28.420	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.026	-0.022	4.510	-4.394	-4.275	-0.001	-0.074	-0.044	0.000
14	A	14	ASN	0	-0.008	0.008	2.366	7.357	8.954	2.261	-1.436	-2.422	0.006
15	A	15	HIS	1	0.826	0.901	1.839	13.541	13.123	9.338	-5.359	-3.561	-0.066
16	A	16	VAL	0	0.060	0.013	4.242	5.942	6.155	-0.001	-0.039	-0.173	0.000
17	A	17	SER	0	-0.102	-0.063	5.878	-0.936	-0.936	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.133	0.116	7.701	1.528	1.528	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.074	-0.044	10.710	1.407	1.407	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.849	-0.920	12.609	-22.081	-22.081	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.792	0.882	13.414	18.681	18.681	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.103	0.070	14.443	1.014	1.014	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.844	0.929	9.167	25.016	25.016	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.021	0.004	11.795	1.649	1.649	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.046	-0.021	10.530	-2.698	-2.698	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.060	-0.011	11.545	2.148	2.148	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.056	0.019	12.596	-1.612	-1.612	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.107	0.008	14.811	0.997	0.997	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.011	0.018	16.212	-0.128	-0.128	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.094	-0.094	15.363	-0.340	-0.340	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.108	-0.101	16.327	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	CYS	-1	-0.702	-0.785	18.538	-15.597	-15.597	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.051	-0.032	18.538	-0.827	-0.827	0.000	0.000	0.000	0.000
34	A	34	TRP	0	0.019	-0.028	19.558	-0.471	-0.471	0.000	0.000	0.000	0.000
35	A	35	CYS	-1	-0.737	-0.813	15.978	-17.697	-17.697	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.665	0.840	14.118	18.596	18.596	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.886	0.948	15.298	13.579	13.579	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.069	0.025	15.293	0.327	0.327	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.906	0.974	8.313	31.432	31.432	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.917	0.942	12.189	18.453	18.453	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.066	0.057	14.221	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.013	-0.007	11.903	0.350	0.350	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.076	-0.051	10.191	-1.964	-1.964	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.930	-0.951	11.550	-19.202	-19.202	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.138	-0.069	14.888	1.190	1.190	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.048	0.041	12.467	0.851	0.851	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.071	-0.035	11.878	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.824	-0.923	8.459	-33.221	-33.221	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.105	-0.062	7.500	1.974	1.974	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.816	-0.902	6.545	-44.109	-44.109	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.126	-0.112	5.945	6.154	6.154	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.052	0.036	8.715	-2.772	-2.772	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.085	-0.037	11.051	1.373	1.373	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.103	0.025	14.036	-0.198	-0.198	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.779	-0.852	16.554	-17.704	-17.704	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.736	0.860	13.294	21.859	21.859	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.037	0.051	12.454	-0.841	-0.841	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.866	-0.952	16.289	-16.998	-16.998	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.034	0.020	18.168	-0.326	-0.326	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.967	0.961	19.120	13.128	13.128	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.818	-0.896	13.042	-22.493	-22.493	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.997	-1.004	16.485	-14.645	-14.645	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.935	-0.963	18.389	-12.356	-12.356	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.919	-0.960	16.728	-16.226	-16.226	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.057	-0.024	15.497	-0.191	-0.191	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.037	-0.024	17.211	0.318	0.318	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.974	-0.993	20.734	-12.585	-12.585	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.902	-0.958	16.515	-15.861	-15.861	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.032	-0.024	18.386	0.325	0.325	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.884	0.935	20.620	12.479	12.479	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.891	0.967	20.436	14.618	14.618	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.020	-0.001	19.849	0.547	0.547	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.056	-0.048	22.860	0.890	0.890	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.021	0.008	25.099	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.076	-0.030	27.248	0.386	0.386	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.083	-0.025	23.035	0.048	0.048	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.006	-0.003	23.915	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.021	0.044	18.481	-0.408	-0.408	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.063	-0.001	17.482	0.513	0.513	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.022	-0.031	18.011	1.275	1.275	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.029	-0.001	14.978	-1.510	-1.510	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.010	-0.004	15.988	1.100	1.100	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.024	-0.023	15.771	-1.246	-1.246	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.041	-0.029	16.618	1.615	1.615	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.880	-0.931	17.802	-14.683	-14.683	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.969	-0.970	19.268	-11.817	-11.817	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.846	0.931	21.247	13.120	13.120	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.028	0.018	20.467	-0.804	-0.804	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.083	-0.032	20.049	0.775	0.775	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.012	-0.009	20.664	-0.641	-0.641	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.016	-0.006	21.813	0.639	0.639	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.030	-0.025	19.118	-0.268	-0.268	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.884	0.954	21.855	12.570	12.570	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.888	-0.947	21.753	-13.781	-13.781	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.917	0.934	22.381	10.341	10.341	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.803	-0.924	23.791	-12.385	-12.385	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.039	0.020	17.653	-0.103	-0.103	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.914	0.959	19.912	12.194	12.194	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.943	-0.990	20.930	-11.402	-11.402	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.064	-0.021	20.839	0.232	0.232	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.019	-0.020	15.754	-0.127	-0.127	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.040	0.003	19.109	-0.453	-0.453	0.000	0.000	0.000	0.000
103	A	103	PHE	-1	-0.908	-0.952	17.159	-12.359	-12.359	0.000	0.000	0.000	0.000
104	A	104	GOL	0	0.009	0.025	25.870	-0.149	-0.149	0.000	0.000	0.000	0.000
105	A	105	SO4	-2	-1.794	-1.902	16.605	-34.937	-34.937	0.000	0.000	0.000	0.000
106	A	106	SO4	-2	-1.853	-1.923	18.774	-29.653	-29.653	0.000	0.000	0.000	0.000
107	A	107	SO4	-2	-1.737	-1.817	3.600	-115.973	-115.389	0.002	-0.322	-0.264	-0.002
108	A	108	SO4	-2	-1.967	-1.990	10.578	-53.452	-53.452	0.000	0.000	0.000	0.000

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