FMO DATABASE

FMODB ID: XN39Q

Calculation Name: 4Z2O-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z2O

Chain ID: A

ChEMBL ID:

UniProt ID: A9D857

Base Structure: X-ray

Registration Date: 2018-02-15

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. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	127
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-987267.14433
FMO2-HF: Nuclear repulsion	939140.551235
FMO2-HF: Total energy	-48126.593095
FMO2-MP2: Total energy	-48266.071283

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:7:ACE)

Summations of interaction energy for fragment #1(A:7: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.
0.634	4.245	0.23	-1.706	-2.134	-0.009

Interaction energy analysis for fragmet #1(A:7:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.023

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	9	PRO	0	0.027	0.022	3.703	0.080	1.301	-0.007	-0.568	-0.646	-0.001
4	A	10	ASP	-1	-0.743	-0.828	3.186	-0.464	0.640	0.110	-0.590	-0.624	-0.005
5	A	11	MET	0	0.009	0.004	5.224	0.358	0.358	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.932	0.957	6.278	0.409	0.409	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.015	0.001	8.134	0.059	0.059	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.022	-0.008	4.641	0.045	0.085	-0.001	-0.005	-0.033	0.000
9	A	15	ALA	0	-0.048	-0.002	8.722	0.036	0.036	0.000	0.000	0.000	0.000
10	A	16	GLY	0	-0.037	-0.024	11.540	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	17	ALA	0	0.013	0.014	14.052	0.016	0.016	0.000	0.000	0.000	0.000
12	A	18	SER	0	0.006	0.011	14.167	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	19	ASN	0	0.026	0.019	16.580	0.030	0.030	0.000	0.000	0.000	0.000
14	A	20	TRP	0	0.015	-0.002	13.065	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	21	VAL	0	0.009	0.000	19.250	0.011	0.011	0.000	0.000	0.000	0.000
16	A	22	ASN	0	0.031	0.037	22.435	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	23	GLN	0	0.052	-0.006	23.991	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	24	SER	0	-0.067	-0.037	27.031	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.008	0.012	27.581	0.000	0.000	0.000	0.000	0.000	0.000
20	A	26	SER	0	-0.025	0.001	26.156	0.000	0.000	0.000	0.000	0.000	0.000
21	A	27	VAL	0	-0.020	-0.007	22.646	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	28	ALA	0	0.022	0.022	19.470	0.006	0.006	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.060	-0.044	19.192	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	30	PHE	0	-0.020	-0.008	14.555	0.015	0.015	0.000	0.000	0.000	0.000
25	A	31	VAL	0	0.029	0.004	14.737	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	32	PHE	0	0.004	0.003	10.455	0.034	0.034	0.000	0.000	0.000	0.000
27	A	33	THR	0	0.034	0.016	12.480	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	34	PRO	0	-0.025	0.007	10.402	0.042	0.042	0.000	0.000	0.000	0.000
29	A	35	SER	0	0.020	0.011	11.745	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	36	PRO	0	-0.010	-0.009	13.516	0.024	0.024	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.035	-0.030	15.968	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	38	GLN	0	0.008	0.011	13.500	0.012	0.012	0.000	0.000	0.000	0.000
33	A	39	PRO	0	0.031	-0.002	10.226	0.075	0.075	0.000	0.000	0.000	0.000
34	A	40	GLN	0	-0.011	-0.005	4.882	0.598	0.804	-0.001	-0.012	-0.193	0.000
35	A	41	THR	0	0.012	0.013	7.413	0.108	0.108	0.000	0.000	0.000	0.000
36	A	42	TYR	0	-0.032	-0.016	6.102	0.062	0.062	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.929	-0.964	11.136	0.159	0.159	0.000	0.000	0.000	0.000
38	A	44	VAL	0	-0.026	-0.012	13.113	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	45	SER	0	0.032	0.015	15.354	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	46	GLY	0	0.048	0.014	17.709	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.046	-0.033	20.317	0.003	0.003	0.000	0.000	0.000	0.000
42	A	48	TYR	0	0.065	0.029	22.321	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	49	ILE	0	-0.021	-0.002	24.409	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	50	ASN	0	0.024	0.002	27.180	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	51	ASN	0	-0.055	-0.050	28.638	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	52	ALA	0	0.063	0.049	30.893	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	53	GLN	0	0.011	-0.005	32.487	0.002	0.002	0.000	0.000	0.000	0.000
48	A	54	GLY	0	-0.011	-0.003	36.050	0.001	0.001	0.000	0.000	0.000	0.000
49	A	55	THR	0	0.025	0.035	33.402	0.002	0.002	0.000	0.000	0.000	0.000
50	A	56	GLY	0	0.026	-0.003	36.414	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	88	CYS	0	-0.048	-0.035	33.036	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	58	LYS	1	0.894	0.956	32.662	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.014	0.005	32.187	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	60	THR	0	-0.041	-0.013	31.871	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	61	PRO	0	0.003	-0.001	27.496	0.002	0.002	0.000	0.000	0.000	0.000
56	A	62	TYR	0	-0.013	-0.006	27.348	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	63	PRO	0	0.025	0.011	24.707	0.002	0.002	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.032	-0.002	18.459	0.000	0.000	0.000	0.000	0.000	0.000
59	A	65	SER	0	-0.064	-0.036	19.571	0.005	0.005	0.000	0.000	0.000	0.000
60	A	66	GLY	0	0.048	0.012	17.713	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	67	ALA	0	-0.031	0.002	14.387	0.007	0.007	0.000	0.000	0.000	0.000
62	A	68	TYR	0	-0.023	-0.042	5.792	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	69	TYR	0	-0.015	0.002	8.124	0.155	0.155	0.000	0.000	0.000	0.000
64	A	70	SER	0	-0.010	-0.044	3.129	0.236	0.823	0.110	-0.306	-0.390	-0.002
65	A	71	GLY	0	0.004	0.008	3.541	0.121	0.570	0.020	-0.199	-0.271	-0.001
66	A	72	ASN	0	-0.059	-0.050	4.719	-0.383	-0.398	-0.001	-0.007	0.022	0.000
67	A	73	GLN	0	-0.010	0.010	3.779	-0.605	-0.586	0.000	-0.019	0.001	0.000
68	A	74	ILE	0	0.016	0.020	7.577	-0.173	-0.173	0.000	0.000	0.000	0.000
69	A	75	ILE	0	-0.028	-0.018	10.938	0.079	0.079	0.000	0.000	0.000	0.000
70	A	76	SER	0	-0.021	-0.015	13.473	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	77	PHE	0	0.014	0.001	16.895	0.014	0.014	0.000	0.000	0.000	0.000
72	A	78	SER	0	-0.001	0.000	19.148	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	79	VAL	0	0.024	0.018	22.864	0.001	0.001	0.000	0.000	0.000	0.000
74	A	80	VAL	0	0.006	0.008	25.685	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	81	TRP	0	-0.019	-0.013	27.498	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.020	-0.024	31.591	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	83	ASN	0	0.016	0.000	31.495	0.001	0.001	0.000	0.000	0.000	0.000
78	A	84	ALA	0	-0.011	-0.016	33.878	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.053	-0.008	35.711	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.000	-0.003	36.078	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	87	ASN	0	0.038	0.017	35.591	0.004	0.004	0.000	0.000	0.000	0.000
82	A	89	GLN	0	-0.051	-0.019	36.352	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	90	SER	0	-0.005	-0.002	33.248	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	ALA	0	-0.017	-0.009	28.638	0.001	0.001	0.000	0.000	0.000	0.000
85	A	92	THR	0	0.012	0.025	25.149	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	93	GLY	0	0.012	0.019	23.445	0.005	0.005	0.000	0.000	0.000	0.000
87	A	94	TRP	0	-0.033	-0.033	20.156	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	95	THR	0	-0.010	-0.015	17.427	0.024	0.024	0.000	0.000	0.000	0.000
89	A	96	GLY	0	0.017	0.007	16.183	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	97	TYR	0	-0.013	0.000	12.122	0.045	0.045	0.000	0.000	0.000	0.000
91	A	98	PHE	0	0.027	0.015	9.993	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	99	ASP	-1	-0.845	-0.890	10.778	-0.069	-0.069	0.000	0.000	0.000	0.000
93	A	100	PHE	0	0.019	-0.027	8.376	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	101	SER	0	-0.084	-0.057	11.603	-0.052	-0.052	0.000	0.000	0.000	0.000
95	A	102	GLY	0	0.019	0.015	13.863	0.001	0.001	0.000	0.000	0.000	0.000
96	A	103	SER	0	-0.046	-0.029	16.006	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	104	GLN	0	-0.009	-0.016	16.461	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.009	0.007	13.046	0.009	0.009	0.000	0.000	0.000	0.000
99	A	106	VAL	0	0.001	-0.001	14.751	0.014	0.014	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.054	-0.003	14.174	0.009	0.009	0.000	0.000	0.000	0.000
101	A	108	LYS	1	0.932	0.980	15.932	0.004	0.004	0.000	0.000	0.000	0.000
102	A	109	THR	0	-0.056	-0.046	17.217	0.024	0.024	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.760	-0.867	19.623	0.054	0.054	0.000	0.000	0.000	0.000
104	A	111	TRP	0	-0.056	-0.037	22.048	0.013	0.013	0.000	0.000	0.000	0.000
105	A	112	ASN	0	-0.007	-0.011	24.617	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	113	LEU	0	0.007	0.004	27.518	0.004	0.004	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.010	0.006	30.258	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	115	PHE	0	0.006	-0.023	32.599	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	116	TYR	0	-0.004	0.003	35.890	0.002	0.002	0.000	0.000	0.000	0.000
110	A	117	SER	0	-0.003	0.015	39.658	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	118	GLY	0	0.032	0.005	42.380	0.000	0.000	0.000	0.000	0.000	0.000
112	A	119	SER	0	-0.030	-0.027	44.080	0.001	0.001	0.000	0.000	0.000	0.000
113	A	120	THR	0	-0.008	-0.003	41.794	0.001	0.001	0.000	0.000	0.000	0.000
114	A	121	PRO	0	-0.004	0.014	37.980	0.000	0.000	0.000	0.000	0.000	0.000
115	A	122	ALA	0	0.003	-0.006	37.070	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	123	ILE	0	0.013	-0.011	30.548	0.003	0.003	0.000	0.000	0.000	0.000
117	A	124	GLN	0	-0.035	0.000	32.437	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	125	GLN	0	0.021	0.005	28.558	0.000	0.000	0.000	0.000	0.000	0.000
119	A	126	GLY	0	-0.014	-0.013	27.530	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	127	GLN	0	-0.064	-0.029	23.737	0.000	0.000	0.000	0.000	0.000	0.000
121	A	128	ASP	-1	-0.848	-0.893	22.820	0.032	0.032	0.000	0.000	0.000	0.000
122	A	129	ASP	-1	-0.861	-0.923	20.528	0.023	0.023	0.000	0.000	0.000	0.000
123	A	130	PHE	0	-0.068	-0.052	18.408	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	131	MET	0	-0.007	-0.006	18.485	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	132	GLN	0	-0.015	0.000	14.287	0.017	0.017	0.000	0.000	0.000	0.000
126	A	133	SER	0	-0.017	-0.009	18.336	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	134	VAL	-1	-0.979	-0.983	17.611	-0.075	-0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ACE)