FMO DATABASE

FMODB ID: XM9JZ

Calculation Name: 3L32-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L32

Chain ID: A

ChEMBL ID:

UniProt ID: Q0GBY3

Base Structure: X-ray

Registration Date: 2018-09-07

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	67
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-236987.696695
FMO2-HF: Nuclear repulsion	217109.410839
FMO2-HF: Total energy	-19878.285855
FMO2-MP2: Total energy	-19936.418369

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:89:ACE)

Summations of interaction energy for fragment #1(A:89: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	1.923	0.847	-1.072	-1.065	-0.007

Interaction energy analysis for fragmet #1(A:89:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.004

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	91	LEU	0	0.058	0.023	3.853	1.031	1.766	-0.008	-0.284	-0.443	0.000
4	A	92	LEU	0	0.045	0.032	6.044	0.373	0.373	0.000	0.000	0.000	0.000
5	A	93	PHE	0	0.010	0.005	6.795	0.273	0.273	0.000	0.000	0.000	0.000
6	A	94	GLN	0	0.011	0.009	5.129	0.244	0.336	-0.001	-0.004	-0.087	0.000
7	A	95	SER	0	-0.017	-0.018	7.359	0.222	0.222	0.000	0.000	0.000	0.000
8	A	96	TYR	0	0.039	0.025	10.612	0.108	0.108	0.000	0.000	0.000	0.000
9	A	97	LEU	0	0.013	-0.002	8.515	0.090	0.090	0.000	0.000	0.000	0.000
10	A	98	ASP	-1	-0.850	-0.881	11.029	0.052	0.052	0.000	0.000	0.000	0.000
11	A	99	ASN	0	-0.061	-0.027	13.021	0.050	0.050	0.000	0.000	0.000	0.000
12	A	100	VAL	0	0.083	0.044	14.843	0.033	0.033	0.000	0.000	0.000	0.000
13	A	101	GLY	0	-0.006	-0.012	15.394	0.024	0.024	0.000	0.000	0.000	0.000
14	A	102	VAL	0	-0.010	-0.010	16.987	0.018	0.018	0.000	0.000	0.000	0.000
15	A	103	GLN	0	-0.071	-0.058	19.025	0.000	0.000	0.000	0.000	0.000	0.000
16	A	104	ILE	0	0.013	0.004	18.113	0.011	0.011	0.000	0.000	0.000	0.000
17	A	105	VAL	0	-0.008	0.002	20.586	0.008	0.008	0.000	0.000	0.000	0.000
18	A	106	ARG	1	0.936	0.958	23.044	0.045	0.045	0.000	0.000	0.000	0.000
19	A	107	GLN	0	0.055	0.026	24.901	0.005	0.005	0.000	0.000	0.000	0.000
20	A	108	MET	0	-0.020	0.008	24.222	0.004	0.004	0.000	0.000	0.000	0.000
21	A	109	ARG	1	0.862	0.932	25.356	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	110	SER	0	-0.078	-0.053	29.370	0.001	0.001	0.000	0.000	0.000	0.000
23	A	111	GLY	0	0.011	0.007	30.981	0.000	0.000	0.000	0.000	0.000	0.000
24	A	112	GLU	-1	-0.863	-0.912	29.071	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	113	ARG	1	0.934	0.964	29.465	0.015	0.015	0.000	0.000	0.000	0.000
26	A	114	PHE	0	0.059	0.016	20.333	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	115	LEU	0	0.013	-0.012	24.176	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	116	LYS	1	0.935	0.995	26.010	0.032	0.032	0.000	0.000	0.000	0.000
29	A	117	ILE	0	0.012	0.010	23.027	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	118	TRP	0	-0.011	-0.003	16.047	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	119	SER	0	-0.059	-0.025	21.887	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	120	GLN	0	0.059	0.020	23.725	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	121	THR	0	0.038	0.009	19.103	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	122	VAL	0	-0.003	-0.003	18.581	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	123	GLU	-1	-0.839	-0.903	18.920	-0.132	-0.132	0.000	0.000	0.000	0.000
36	A	124	GLU	-1	-0.895	-0.916	17.994	-0.161	-0.161	0.000	0.000	0.000	0.000
37	A	125	ILE	0	-0.024	-0.009	13.358	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	126	VAL	0	0.018	0.009	15.260	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	127	SER	0	0.011	0.003	17.646	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	128	TYR	0	0.011	0.034	10.616	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	129	VAL	0	-0.010	-0.025	12.007	-0.054	-0.054	0.000	0.000	0.000	0.000
42	A	130	THR	0	-0.028	-0.003	14.370	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	131	VAL	0	-0.076	-0.029	16.734	0.009	0.009	0.000	0.000	0.000	0.000
44	A	132	ASN	0	-0.107	-0.049	12.322	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	133	PHE	-1	-0.866	-0.875	8.118	-0.525	-0.525	0.000	0.000	0.000	0.000
46	A	2	HOH	0	0.035	0.023	27.915	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	3	HOH	0	-0.044	-0.047	14.432	0.017	0.017	0.000	0.000	0.000	0.000
48	A	6	HOH	0	0.000	0.020	13.711	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	10	HOH	0	-0.082	-0.067	16.363	0.009	0.009	0.000	0.000	0.000	0.000
50	A	12	HOH	0	-0.046	-0.041	22.812	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	14	HOH	0	0.031	0.024	29.264	0.002	0.002	0.000	0.000	0.000	0.000
52	A	18	HOH	0	-0.038	-0.021	29.131	0.000	0.000	0.000	0.000	0.000	0.000
53	A	19	HOH	0	-0.014	-0.017	12.357	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	21	HOH	0	-0.028	-0.017	24.125	0.004	0.004	0.000	0.000	0.000	0.000
55	A	22	HOH	0	-0.019	-0.033	8.599	0.024	0.024	0.000	0.000	0.000	0.000
56	A	23	HOH	0	0.022	0.017	7.415	0.084	0.084	0.000	0.000	0.000	0.000
57	A	26	HOH	0	-0.077	-0.050	14.675	0.005	0.005	0.000	0.000	0.000	0.000
58	A	29	HOH	0	-0.052	-0.052	9.538	0.038	0.038	0.000	0.000	0.000	0.000
59	A	30	HOH	0	0.031	0.025	4.666	-0.160	-0.149	-0.001	-0.006	-0.005	0.000
60	A	31	HOH	0	0.003	0.001	2.814	-0.841	-0.390	0.857	-0.778	-0.530	-0.007
61	A	32	HOH	0	-0.021	-0.028	27.799	0.000	0.000	0.000	0.000	0.000	0.000
62	A	35	HOH	0	-0.024	-0.037	15.441	0.007	0.007	0.000	0.000	0.000	0.000
63	A	37	HOH	0	0.039	0.031	26.649	0.001	0.001	0.000	0.000	0.000	0.000
64	A	38	HOH	0	0.031	0.019	30.670	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	45	HOH	0	-0.022	-0.016	22.122	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	46	HOH	0	-0.040	-0.027	27.474	0.002	0.002	0.000	0.000	0.000	0.000
67	A	47	HOH	0	-0.034	-0.016	33.350	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:89:ACE)