FMO DATABASE

FMODB ID: P4LLN

Calculation Name: 2PMR-A-Xray29

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PMR

Chain ID: A

ChEMBL ID:

UniProt ID: O27725

Base Structure: X-ray

Registration Date: 2018-09-06

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	120
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-589894.563382
FMO2-HF: Nuclear repulsion	554261.622482
FMO2-HF: Total energy	-35632.9409
FMO2-MP2: Total energy	-35733.010291

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
1.694	3.284	-0.016	-0.717	-0.857	-0.002

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.008

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	4	ARG	1	0.967	0.983	3.839	0.124	1.545	-0.015	-0.710	-0.696	-0.002
4	A	5	GLU	-1	-0.881	-0.937	4.690	0.341	0.510	-0.001	-0.007	-0.161	0.000
5	A	6	ARG	1	0.936	0.970	5.145	1.714	1.714	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.046	0.020	7.309	0.199	0.199	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.835	-0.917	9.063	0.011	0.011	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.932	0.970	9.121	0.233	0.233	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.751	-0.863	11.505	-0.450	-0.450	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.002	0.005	13.177	0.055	0.055	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.936	-0.967	14.503	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.018	-0.005	15.868	0.028	0.028	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.001	-0.001	17.574	0.021	0.021	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.852	-0.917	19.453	-0.092	-0.092	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.930	0.976	20.669	0.106	0.106	0.000	0.000	0.000	0.000
16	A	17	ASN	0	0.006	-0.009	20.863	0.025	0.025	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.049	0.019	22.862	0.011	0.011	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.059	-0.032	25.333	0.011	0.011	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.840	-0.864	26.342	-0.084	-0.084	0.000	0.000	0.000	0.000
20	A	21	MET	0	0.010	0.006	26.539	0.007	0.007	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.963	0.994	28.983	0.073	0.073	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.068	-0.010	32.087	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.022	-0.004	31.877	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.917	0.960	35.291	0.045	0.045	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.008	0.016	31.902	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	SER	0	0.030	0.033	36.454	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.693	-0.828	36.529	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.781	-0.867	35.797	-0.071	-0.071	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.806	-0.863	32.956	-0.078	-0.078	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.878	-0.929	31.759	-0.070	-0.070	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.046	0.042	31.623	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.039	-0.011	27.966	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.006	-0.009	27.400	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.947	-0.967	26.839	-0.093	-0.093	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.921	0.960	25.546	0.126	0.126	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.011	-0.020	23.141	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.019	-0.013	22.263	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.021	0.018	23.031	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.005	-0.003	20.043	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.813	0.895	18.245	0.114	0.114	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.851	-0.922	18.354	-0.152	-0.152	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.853	-0.928	19.353	-0.172	-0.172	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.078	-0.039	13.748	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.050	0.031	14.429	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.043	0.035	15.571	0.006	0.006	0.000	0.000	0.000	0.000
46	A	47	TYR	0	0.010	-0.009	14.046	0.020	0.020	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.039	-0.011	9.320	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.956	-0.958	11.571	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.895	0.959	14.135	0.179	0.179	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.002	0.016	10.356	0.034	0.034	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.796	-0.852	10.291	-0.414	-0.414	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.043	-0.010	5.245	-0.106	-0.106	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.011	0.009	8.985	-0.100	-0.100	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.026	-0.032	10.757	0.015	0.015	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.013	-0.014	10.999	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.008	-0.009	9.367	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.018	0.013	11.458	0.068	0.068	0.000	0.000	0.000	0.000
58	A	59	CYS	0	-0.061	-0.020	14.684	0.063	0.063	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.040	0.018	12.741	0.039	0.039	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.014	-0.013	13.283	0.058	0.058	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.007	0.017	16.044	0.052	0.052	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.005	-0.002	18.923	0.029	0.029	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.010	-0.002	16.431	0.043	0.043	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.001	0.021	19.964	0.021	0.021	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.067	-0.029	22.004	0.021	0.021	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.019	0.006	22.954	0.016	0.016	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.750	-0.874	21.429	-0.164	-0.164	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.018	0.002	24.696	0.015	0.015	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.031	0.014	27.677	0.010	0.010	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.865	0.915	22.801	0.137	0.137	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.033	-0.007	27.250	0.005	0.005	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.021	-0.003	29.883	0.009	0.009	0.000	0.000	0.000	0.000
73	A	74	HIS	1	0.736	0.832	32.198	0.077	0.077	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.857	0.927	32.644	0.062	0.062	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.000	0.026	28.101	0.004	0.004	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.023	0.004	24.907	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.880	-0.936	28.428	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	79	NME	0	-0.011	0.005	27.463	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	86	HOH	0	-0.065	-0.048	19.009	0.001	0.001	0.000	0.000	0.000	0.000
80	A	87	HOH	0	-0.005	-0.012	20.532	0.007	0.007	0.000	0.000	0.000	0.000
81	A	88	HOH	0	-0.053	-0.046	17.566	0.005	0.005	0.000	0.000	0.000	0.000
82	A	90	HOH	0	-0.068	-0.051	38.360	0.000	0.000	0.000	0.000	0.000	0.000
83	A	91	HOH	0	-0.064	-0.052	31.500	0.002	0.002	0.000	0.000	0.000	0.000
84	A	93	HOH	0	-0.032	-0.026	30.618	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	94	HOH	0	-0.044	-0.044	26.469	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	95	HOH	0	-0.056	-0.058	23.535	0.001	0.001	0.000	0.000	0.000	0.000
87	A	96	HOH	0	0.002	0.005	39.644	0.000	0.000	0.000	0.000	0.000	0.000
88	A	97	HOH	0	-0.064	-0.058	37.128	0.001	0.001	0.000	0.000	0.000	0.000
89	A	98	HOH	0	-0.087	-0.055	38.874	0.001	0.001	0.000	0.000	0.000	0.000
90	A	99	HOH	0	-0.027	-0.023	35.981	0.000	0.000	0.000	0.000	0.000	0.000
91	A	100	HOH	0	0.016	0.018	10.616	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	101	HOH	0	-0.019	-0.022	25.982	0.003	0.003	0.000	0.000	0.000	0.000
93	A	102	HOH	0	-0.035	-0.031	16.104	0.010	0.010	0.000	0.000	0.000	0.000
94	A	103	HOH	0	-0.054	-0.033	29.461	0.001	0.001	0.000	0.000	0.000	0.000
95	A	104	HOH	0	-0.042	-0.030	13.800	0.004	0.004	0.000	0.000	0.000	0.000
96	A	105	HOH	0	-0.015	-0.011	39.596	0.001	0.001	0.000	0.000	0.000	0.000
97	A	106	HOH	0	0.002	-0.012	37.682	0.000	0.000	0.000	0.000	0.000	0.000
98	A	107	HOH	0	0.002	-0.002	18.304	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	108	HOH	0	-0.044	-0.036	29.292	0.003	0.003	0.000	0.000	0.000	0.000
100	A	109	HOH	0	0.034	0.031	36.296	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	110	HOH	0	-0.052	-0.026	10.059	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	111	HOH	0	0.029	0.024	39.246	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	112	HOH	0	0.036	0.020	26.833	0.000	0.000	0.000	0.000	0.000	0.000
104	A	113	HOH	0	-0.039	-0.026	38.874	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	HOH	0	-0.034	-0.019	14.959	0.008	0.008	0.000	0.000	0.000	0.000
106	A	116	HOH	0	-0.022	-0.009	18.536	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	117	HOH	0	-0.015	-0.017	20.589	0.003	0.003	0.000	0.000	0.000	0.000
108	A	123	HOH	0	-0.016	-0.010	23.433	0.006	0.006	0.000	0.000	0.000	0.000
109	A	124	HOH	0	-0.038	-0.035	8.786	-0.043	-0.043	0.000	0.000	0.000	0.000
110	A	126	HOH	0	-0.036	-0.035	31.889	0.001	0.001	0.000	0.000	0.000	0.000
111	A	129	HOH	0	-0.035	-0.017	23.697	0.006	0.006	0.000	0.000	0.000	0.000
112	A	131	HOH	0	-0.002	-0.001	21.962	0.000	0.000	0.000	0.000	0.000	0.000
113	A	133	HOH	0	-0.060	-0.047	12.302	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	134	HOH	0	-0.039	-0.030	20.532	0.006	0.006	0.000	0.000	0.000	0.000
115	A	136	HOH	0	-0.015	-0.016	31.304	0.001	0.001	0.000	0.000	0.000	0.000
116	A	137	HOH	0	-0.036	-0.015	12.265	0.027	0.027	0.000	0.000	0.000	0.000
117	A	144	HOH	0	-0.016	-0.011	36.838	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	149	HOH	0	-0.041	-0.027	12.959	0.004	0.004	0.000	0.000	0.000	0.000
119	A	150	HOH	0	-0.077	-0.070	38.428	0.001	0.001	0.000	0.000	0.000	0.000
120	A	151	HOH	0	-0.040	-0.027	35.663	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)