FMO DATABASE

FMODB ID: PZMNX

Calculation Name: 1U2H-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U2H

Chain ID: A

ChEMBL ID:

UniProt ID: Q15772

Base Structure: X-ray

Registration Date: 2017-11-22

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. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	98
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-694563.908099
FMO2-HF: Nuclear repulsion	655772.003247
FMO2-HF: Total energy	-38791.904852
FMO2-MP2: Total energy	-38903.050682

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:16:ACE)

Summations of interaction energy for fragment #1(A:16: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.
-0.203	0.763	-0.006	-0.35	-0.609	0

Interaction energy analysis for fragmet #1(A:16:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.001

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	18	ALA	0	-0.029	-0.010	3.861	1.255	1.928	-0.010	-0.309	-0.353
4	A	19	PRO	0	0.027	0.038	6.881	-0.028	-0.028	0.000	0.000	0.000
5	A	20	PRO	0	0.000	0.003	10.354	0.056	0.056	0.000	0.000	0.000
6	A	21	THR	0	-0.072	-0.041	11.739	0.080	0.080	0.000	0.000	0.000
7	A	22	PHE	0	0.043	0.020	14.064	-0.005	-0.005	0.000	0.000	0.000
8	A	23	LYS	1	0.851	0.928	13.211	0.029	0.029	0.000	0.000	0.000
9	A	24	VAL	0	0.010	0.011	17.013	0.017	0.017	0.000	0.000	0.000
10	A	25	SER	0	0.011	-0.002	20.341	-0.020	-0.020	0.000	0.000	0.000
11	A	26	LEU	0	-0.004	-0.009	22.510	0.007	0.007	0.000	0.000	0.000
12	A	27	MET	0	0.004	0.002	25.813	0.003	0.003	0.000	0.000	0.000
13	A	28	ASP	-1	-0.831	-0.910	29.029	-0.037	-0.037	0.000	0.000	0.000
14	A	29	GLN	0	-0.080	-0.038	31.082	0.006	0.006	0.000	0.000	0.000
15	A	30	SER	0	0.061	0.029	34.759	-0.001	-0.001	0.000	0.000	0.000
16	A	31	VAL	0	0.039	0.034	36.687	0.003	0.003	0.000	0.000	0.000
17	A	32	ARG	1	0.865	0.936	39.614	0.013	0.013	0.000	0.000	0.000
18	A	33	GLU	-1	-0.836	-0.923	42.107	-0.024	-0.024	0.000	0.000	0.000
19	A	34	GLY	0	-0.016	-0.004	42.974	0.002	0.002	0.000	0.000	0.000
20	A	35	GLN	0	-0.015	-0.007	39.474	0.000	0.000	0.000	0.000	0.000
21	A	36	ASP	-1	-0.807	-0.896	35.740	-0.026	-0.026	0.000	0.000	0.000
22	A	37	VAL	0	-0.035	-0.015	32.438	0.002	0.002	0.000	0.000	0.000
23	A	38	ILE	0	-0.018	-0.013	27.999	-0.003	-0.003	0.000	0.000	0.000
24	A	39	MET	0	-0.014	0.017	27.580	0.001	0.001	0.000	0.000	0.000
25	A	40	SER	0	0.024	-0.001	23.049	-0.004	-0.004	0.000	0.000	0.000
26	A	41	ILE	0	-0.019	-0.002	18.548	0.002	0.002	0.000	0.000	0.000
27	A	42	ARG	1	0.909	0.959	13.491	-0.017	-0.017	0.000	0.000	0.000
28	A	43	VAL	0	-0.017	-0.004	13.756	0.004	0.004	0.000	0.000	0.000
29	A	44	GLN	0	0.012	-0.008	9.740	0.056	0.056	0.000	0.000	0.000
30	A	45	GLY	0	0.040	0.001	8.452	0.032	0.032	0.000	0.000	0.000
31	A	46	GLU	-1	-0.929	-0.939	3.768	-1.307	-1.014	0.004	-0.041	-0.256
32	A	47	PRO	0	0.104	0.016	6.632	-0.560	-0.560	0.000	0.000	0.000
33	A	48	LYS	1	0.965	1.000	8.690	0.296	0.296	0.000	0.000	0.000
34	A	49	PRO	0	-0.087	-0.038	10.791	0.023	0.023	0.000	0.000	0.000
35	A	50	VAL	0	0.061	0.039	13.541	0.047	0.047	0.000	0.000	0.000
36	A	51	VAL	0	-0.010	-0.021	16.966	0.004	0.004	0.000	0.000	0.000
37	A	52	SER	0	-0.029	-0.010	19.410	0.016	0.016	0.000	0.000	0.000
38	A	53	TRP	0	0.081	0.029	23.061	0.002	0.002	0.000	0.000	0.000
39	A	54	LEU	0	-0.056	-0.031	26.107	0.000	0.000	0.000	0.000	0.000
40	A	55	ARG	1	0.946	0.982	29.044	0.052	0.052	0.000	0.000	0.000
41	A	56	ASN	0	-0.006	-0.012	32.396	-0.001	-0.001	0.000	0.000	0.000
42	A	57	ARG	1	0.942	0.965	30.743	0.070	0.070	0.000	0.000	0.000
43	A	58	GLN	0	0.012	0.021	31.826	-0.002	-0.002	0.000	0.000	0.000
44	A	59	PRO	0	0.019	0.004	29.600	0.000	0.000	0.000	0.000	0.000
45	A	60	VAL	0	0.017	0.010	29.567	0.007	0.007	0.000	0.000	0.000
46	A	61	ARG	1	0.934	0.984	30.482	0.054	0.054	0.000	0.000	0.000
47	A	62	PRO	0	0.006	0.000	30.301	0.004	0.004	0.000	0.000	0.000
48	A	63	ASP	-1	-0.884	-0.962	32.717	-0.047	-0.047	0.000	0.000	0.000
49	A	64	GLN	0	0.056	0.022	34.826	-0.003	-0.003	0.000	0.000	0.000
50	A	65	ARG	1	0.819	0.902	36.394	0.039	0.039	0.000	0.000	0.000
51	A	66	ARG	1	0.911	0.960	32.610	0.056	0.056	0.000	0.000	0.000
52	A	67	PHE	0	-0.008	0.001	29.230	-0.003	-0.003	0.000	0.000	0.000
53	A	68	ALA	0	-0.004	0.000	24.955	0.003	0.003	0.000	0.000	0.000
54	A	69	GLU	-1	-0.829	-0.909	24.224	-0.043	-0.043	0.000	0.000	0.000
55	A	70	GLU	-1	-0.954	-0.982	18.859	-0.172	-0.172	0.000	0.000	0.000
56	A	71	ALA	0	0.000	-0.001	20.328	0.007	0.007	0.000	0.000	0.000
57	A	72	GLU	-1	-0.898	-0.950	17.384	0.014	0.014	0.000	0.000	0.000
58	A	73	GLY	0	0.018	-0.008	14.623	0.002	0.002	0.000	0.000	0.000
59	A	74	GLY	0	0.013	0.001	14.706	-0.004	-0.004	0.000	0.000	0.000
60	A	75	LEU	0	-0.069	-0.029	15.420	-0.010	-0.010	0.000	0.000	0.000
61	A	76	CYS	0	0.000	0.016	18.184	-0.014	-0.014	0.000	0.000	0.000
62	A	77	ARG	1	0.923	0.950	21.044	0.041	0.041	0.000	0.000	0.000
63	A	78	LEU	0	-0.001	0.010	24.814	-0.006	-0.006	0.000	0.000	0.000
64	A	79	ARG	1	0.832	0.906	27.690	0.043	0.043	0.000	0.000	0.000
65	A	80	ILE	0	-0.007	-0.002	30.967	-0.004	-0.004	0.000	0.000	0.000
66	A	81	LEU	0	-0.020	-0.006	34.496	0.003	0.003	0.000	0.000	0.000
67	A	82	ALA	0	-0.011	-0.012	37.402	-0.001	-0.001	0.000	0.000	0.000
68	A	83	ALA	0	-0.028	-0.005	38.619	-0.001	-0.001	0.000	0.000	0.000
69	A	84	GLU	-1	-0.844	-0.937	40.032	-0.029	-0.029	0.000	0.000	0.000
70	A	85	ARG	1	0.916	0.940	41.234	0.020	0.020	0.000	0.000	0.000
71	A	86	GLY	0	-0.009	0.001	41.876	-0.001	-0.001	0.000	0.000	0.000
72	A	87	ASP	-1	-0.751	-0.856	37.013	-0.042	-0.042	0.000	0.000	0.000
73	A	88	ALA	0	-0.026	0.013	36.731	-0.003	-0.003	0.000	0.000	0.000
74	A	89	GLY	0	-0.032	-0.027	36.278	-0.002	-0.002	0.000	0.000	0.000
75	A	90	PHE	0	0.008	0.009	32.376	0.002	0.002	0.000	0.000	0.000
76	A	91	TYR	0	-0.015	-0.036	29.120	-0.006	-0.006	0.000	0.000	0.000
77	A	92	THR	0	-0.031	-0.020	25.022	0.000	0.000	0.000	0.000	0.000
78	A	93	CYS	0	-0.018	0.016	21.531	-0.006	-0.006	0.000	0.000	0.000
79	A	94	LYS	1	0.864	0.910	21.381	0.130	0.130	0.000	0.000	0.000
80	A	95	ALA	0	0.045	0.024	15.932	0.000	0.000	0.000	0.000	0.000
81	A	96	VAL	0	0.007	-0.010	16.258	0.003	0.003	0.000	0.000	0.000
82	A	97	ASN	0	0.019	-0.006	9.410	0.073	0.073	0.000	0.000	0.000
83	A	98	GLU	-1	-0.843	-0.936	10.956	-0.636	-0.636	0.000	0.000	0.000
84	A	99	TYR	0	-0.059	-0.017	7.076	0.084	0.084	0.000	0.000	0.000
85	A	100	GLY	0	-0.001	-0.002	11.729	0.075	0.075	0.000	0.000	0.000
86	A	101	ALA	0	0.017	0.010	14.651	-0.013	-0.013	0.000	0.000	0.000
87	A	102	ARG	1	0.881	0.941	15.907	0.185	0.185	0.000	0.000	0.000
88	A	103	GLN	0	0.069	0.043	18.415	-0.013	-0.013	0.000	0.000	0.000
89	A	104	CYS	0	-0.043	0.001	21.454	0.011	0.011	0.000	0.000	0.000
90	A	105	GLU	-1	-0.948	-0.991	23.669	-0.070	-0.070	0.000	0.000	0.000
91	A	106	ALA	0	0.024	0.030	27.280	0.004	0.004	0.000	0.000	0.000
92	A	107	ARG	1	0.935	0.978	30.047	0.029	0.029	0.000	0.000	0.000
93	A	108	LEU	0	0.001	0.013	33.629	0.002	0.002	0.000	0.000	0.000
94	A	109	GLU	-1	-0.972	-0.999	35.276	-0.026	-0.026	0.000	0.000	0.000
95	A	110	VAL	0	0.023	0.007	39.001	0.001	0.001	0.000	0.000	0.000
96	A	111	ARG	1	0.834	0.910	41.019	0.017	0.017	0.000	0.000	0.000
97	A	112	GLY	0	0.026	0.001	44.683	-0.001	-0.001	0.000	0.000	0.000
98	A	113	NME	0	0.016	0.015	46.533	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ACE)