FMO DATABASE

FMODB ID: PGQQ1

Calculation Name: 3U97-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U97

Chain ID: A

ChEMBL ID:

UniProt ID: Q57DF0

Base Structure: X-ray

Registration Date: 2018-02-14

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. 1.20181208

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	79
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-490997.503912
FMO2-HF: Nuclear repulsion	460763.35437
FMO2-HF: Total energy	-30234.149542
FMO2-MP2: Total energy	-30322.37428

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:ACE)

Summations of interaction energy for fragment #1(A:-1: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.
1.155	2.134	-0.012	-0.423	-0.545	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.018

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	1	MET	0	0.001	0.033	3.864	0.561	1.540	-0.012	-0.423	-0.545	-0.001
4	A	2	LYS	1	0.938	0.966	6.656	0.806	0.806	0.000	0.000	0.000	0.000
5	A	3	ILE	0	0.046	0.029	9.568	0.081	0.081	0.000	0.000	0.000	0.000
6	A	4	ILE	0	-0.005	0.001	11.757	0.009	0.009	0.000	0.000	0.000	0.000
7	A	5	TRP	0	0.015	-0.011	14.565	0.006	0.006	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.867	-0.918	17.920	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	7	GLU	-1	-0.797	-0.902	20.524	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	8	PRO	0	0.024	-0.001	22.407	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	9	LYS	1	0.890	0.952	23.308	0.040	0.040	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.821	0.877	21.460	0.088	0.088	0.000	0.000	0.000	0.000
13	A	11	GLN	0	-0.004	-0.006	24.229	0.000	0.000	0.000	0.000	0.000	0.000
14	A	12	THR	0	-0.048	-0.025	27.532	0.003	0.003	0.000	0.000	0.000	0.000
15	A	13	ASN	0	-0.052	-0.042	26.288	0.005	0.005	0.000	0.000	0.000	0.000
16	A	14	ILE	0	0.041	0.036	25.953	0.000	0.000	0.000	0.000	0.000	0.000
17	A	15	ALA	0	-0.028	-0.010	29.361	0.002	0.002	0.000	0.000	0.000	0.000
18	A	16	LYS	1	0.843	0.920	31.281	0.034	0.034	0.000	0.000	0.000	0.000
19	A	17	HIS	0	-0.036	-0.033	29.367	0.003	0.003	0.000	0.000	0.000	0.000
20	A	18	GLY	0	0.018	0.029	31.654	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	19	LEU	0	-0.045	-0.015	26.947	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	20	ASP	-1	-0.709	-0.836	23.421	-0.098	-0.098	0.000	0.000	0.000	0.000
23	A	21	PHE	0	0.003	-0.028	20.065	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	22	ALA	0	-0.060	-0.022	19.063	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	23	ASP	-1	-0.894	-0.943	19.665	-0.142	-0.142	0.000	0.000	0.000	0.000
26	A	24	LEU	0	-0.108	-0.049	18.806	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	25	HIS	0	0.067	0.032	16.349	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	26	PHE	0	0.012	-0.021	10.707	0.020	0.020	0.000	0.000	0.000	0.000
29	A	27	GLU	-1	-0.874	-0.943	15.538	-0.329	-0.329	0.000	0.000	0.000	0.000
30	A	28	PHE	0	-0.049	-0.016	18.580	0.028	0.028	0.000	0.000	0.000	0.000
31	A	29	PHE	0	-0.001	-0.022	16.837	0.023	0.023	0.000	0.000	0.000	0.000
32	A	30	LEU	0	-0.041	-0.015	16.313	0.018	0.018	0.000	0.000	0.000	0.000
33	A	31	SER	0	-0.035	0.008	19.783	0.019	0.019	0.000	0.000	0.000	0.000
34	A	32	ALA	0	-0.041	-0.004	22.130	0.017	0.017	0.000	0.000	0.000	0.000
35	A	33	LYS	1	0.924	0.956	23.530	0.094	0.094	0.000	0.000	0.000	0.000
36	A	34	VAL	0	0.023	0.003	19.814	0.004	0.004	0.000	0.000	0.000	0.000
37	A	35	PHE	0	-0.017	-0.005	23.117	0.005	0.005	0.000	0.000	0.000	0.000
38	A	36	PRO	0	0.029	0.014	23.959	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	37	THR	0	-0.025	-0.019	24.886	0.004	0.004	0.000	0.000	0.000	0.000
40	A	38	LYS	1	0.935	0.965	25.914	0.029	0.029	0.000	0.000	0.000	0.000
41	A	39	ALA	0	0.013	0.007	25.051	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	40	ASP	-1	-0.863	-0.943	19.474	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	41	ARG	1	0.880	0.942	21.067	0.015	0.015	0.000	0.000	0.000	0.000
44	A	42	LEU	0	0.023	0.025	18.586	0.005	0.005	0.000	0.000	0.000	0.000
45	A	43	MET	0	-0.029	-0.015	22.252	0.001	0.001	0.000	0.000	0.000	0.000
46	A	44	ALA	0	0.014	0.011	21.387	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	45	ILE	0	-0.010	-0.005	23.520	0.002	0.002	0.000	0.000	0.000	0.000
48	A	46	GLY	0	0.062	0.019	25.586	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.923	-0.952	26.609	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	48	PHE	0	-0.013	-0.014	23.760	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	49	ASN	0	0.005	-0.009	25.522	0.001	0.001	0.000	0.000	0.000	0.000
52	A	50	GLY	0	0.040	0.028	27.115	0.005	0.005	0.000	0.000	0.000	0.000
53	A	51	LEU	0	-0.039	-0.024	29.728	0.008	0.008	0.000	0.000	0.000	0.000
54	A	52	ILE	0	0.000	0.004	30.193	0.007	0.007	0.000	0.000	0.000	0.000
55	A	53	ILE	0	0.014	0.027	29.826	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	54	ILE	0	-0.008	-0.002	24.411	0.007	0.007	0.000	0.000	0.000	0.000
57	A	55	ALA	0	0.005	-0.006	26.746	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	56	VAL	0	-0.004	0.003	20.730	0.006	0.006	0.000	0.000	0.000	0.000
59	A	57	ILE	0	-0.045	-0.020	23.292	0.002	0.002	0.000	0.000	0.000	0.000
60	A	58	PHE	0	0.009	-0.012	16.729	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.948	0.982	17.406	0.037	0.037	0.000	0.000	0.000	0.000
62	A	60	PRO	0	0.026	0.021	13.999	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	61	VAL	0	0.013	0.008	11.794	0.026	0.026	0.000	0.000	0.000	0.000
64	A	62	GLY	0	0.037	0.015	10.519	0.014	0.014	0.000	0.000	0.000	0.000
65	A	63	SER	0	-0.026	-0.021	6.064	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	64	GLU	-1	-0.900	-0.940	6.063	0.130	0.130	0.000	0.000	0.000	0.000
67	A	65	ALA	0	-0.010	-0.025	7.129	-0.220	-0.220	0.000	0.000	0.000	0.000
68	A	66	LEU	0	-0.019	0.013	10.114	0.057	0.057	0.000	0.000	0.000	0.000
69	A	67	SER	0	-0.023	-0.007	13.557	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	68	VAL	0	0.032	0.003	16.118	0.011	0.011	0.000	0.000	0.000	0.000
71	A	69	ILE	0	-0.083	-0.033	19.217	0.016	0.016	0.000	0.000	0.000	0.000
72	A	70	SER	0	-0.029	-0.033	22.640	0.010	0.010	0.000	0.000	0.000	0.000
73	A	71	MET	0	0.050	0.041	23.899	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	72	ARG	1	0.947	0.994	25.834	0.052	0.052	0.000	0.000	0.000	0.000
75	A	73	SER	0	0.069	0.031	29.475	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	74	ALA	0	-0.029	-0.011	31.617	0.005	0.005	0.000	0.000	0.000	0.000
77	A	75	SER	0	-0.011	-0.012	33.432	0.000	0.000	0.000	0.000	0.000	0.000
78	A	76	GLN	0	-0.025	-0.025	37.008	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	77	NME	0	0.045	0.043	35.974	-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:-1:ACE)