FMO DATABASE

FMODB ID: 521GZ

Calculation Name: 3ADL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ADL

Chain ID: A

ChEMBL ID:

UniProt ID: Q15633

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	76
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-461630.708212
FMO2-HF: Nuclear repulsion	431810.270106
FMO2-HF: Total energy	-29820.438106
FMO2-MP2: Total energy	-29907.036487

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:152:GLY)

Summations of interaction energy for fragment #1(A:152:GLY)

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.
1.792	3.932	0.142	-1.097	-1.185	-0.003

Interaction energy analysis for fragmet #1(A:152:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.003

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

Sort

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	154	VAL	0	-0.011	0.019	3.786	1.052	2.507	-0.020	-0.736	-0.699	0.000
4	A	155	PRO	0	0.038	0.019	6.582	-0.188	-0.188	0.000	0.000	0.000	0.000
5	A	156	ARG	1	0.982	0.983	10.213	0.265	0.265	0.000	0.000	0.000	0.000
6	A	157	GLY	0	-0.042	-0.018	12.223	0.090	0.090	0.000	0.000	0.000	0.000
7	A	158	SER	0	0.016	0.022	10.914	0.091	0.091	0.000	0.000	0.000	0.000
8	A	159	HIS	0	0.024	-0.004	12.281	-0.135	-0.135	0.000	0.000	0.000	0.000
9	A	160	GLU	-1	-0.830	-0.935	8.128	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	161	VAL	0	-0.034	-0.035	11.421	0.062	0.062	0.000	0.000	0.000	0.000
11	A	162	GLY	0	0.018	0.012	13.418	0.041	0.041	0.000	0.000	0.000	0.000
12	A	163	ALA	0	0.091	0.049	14.289	0.027	0.027	0.000	0.000	0.000	0.000
13	A	164	LEU	0	-0.016	-0.004	12.941	0.034	0.034	0.000	0.000	0.000	0.000
14	A	165	GLN	0	-0.029	-0.013	15.629	0.006	0.006	0.000	0.000	0.000	0.000
15	A	166	GLU	-1	-0.925	-0.974	18.529	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	167	LEU	0	-0.009	-0.001	16.967	0.012	0.012	0.000	0.000	0.000	0.000
17	A	168	VAL	0	-0.044	-0.041	18.230	0.010	0.010	0.000	0.000	0.000	0.000
18	A	169	VAL	0	0.021	0.016	20.947	0.002	0.002	0.000	0.000	0.000	0.000
19	A	170	GLN	0	-0.015	-0.003	23.426	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	171	LYS	1	0.872	0.949	21.135	-0.121	-0.121	0.000	0.000	0.000	0.000
21	A	172	GLY	0	0.015	0.028	24.844	0.003	0.003	0.000	0.000	0.000	0.000
22	A	173	TRP	0	-0.031	-0.022	19.174	0.009	0.009	0.000	0.000	0.000	0.000
23	A	174	ARG	1	0.970	0.972	24.471	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	175	LEU	0	0.009	0.000	20.959	0.010	0.010	0.000	0.000	0.000	0.000
25	A	176	PRO	0	0.000	-0.003	16.366	0.004	0.004	0.000	0.000	0.000	0.000
26	A	177	GLU	-1	-0.941	-0.955	18.288	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	178	TYR	0	-0.017	-0.035	11.977	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	179	THR	0	0.043	0.016	15.548	0.001	0.001	0.000	0.000	0.000	0.000
29	A	180	VAL	0	-0.029	-0.031	14.597	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	181	THR	0	0.014	0.019	14.262	0.016	0.016	0.000	0.000	0.000	0.000
31	A	182	GLN	0	0.005	0.000	13.200	0.013	0.013	0.000	0.000	0.000	0.000
32	A	183	GLU	-1	-0.865	-0.936	14.006	-0.298	-0.298	0.000	0.000	0.000	0.000
33	A	184	SER	0	0.005	0.010	13.667	0.043	0.043	0.000	0.000	0.000	0.000
34	A	185	GLY	0	0.043	0.017	15.935	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	186	PRO	0	0.029	0.004	17.308	0.001	0.001	0.000	0.000	0.000	0.000
36	A	187	ALA	0	0.027	0.008	18.249	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	188	HIS	0	0.023	0.014	19.335	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	189	ARG	1	0.885	0.930	15.086	0.213	0.213	0.000	0.000	0.000	0.000
39	A	190	LYS	1	0.902	0.973	15.007	0.252	0.252	0.000	0.000	0.000	0.000
40	A	191	GLU	-1	-0.921	-0.948	9.195	-0.707	-0.707	0.000	0.000	0.000	0.000
41	A	192	PHE	0	-0.076	-0.043	10.757	0.118	0.118	0.000	0.000	0.000	0.000
42	A	193	THR	0	0.036	0.008	9.550	-0.161	-0.161	0.000	0.000	0.000	0.000
43	A	194	MET	0	-0.094	-0.030	9.774	0.072	0.072	0.000	0.000	0.000	0.000
44	A	195	THR	0	0.024	-0.006	10.635	0.052	0.052	0.000	0.000	0.000	0.000
45	A	196	CYS	0	-0.042	-0.018	12.211	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	197	ARG	1	0.981	0.994	13.822	0.054	0.054	0.000	0.000	0.000	0.000
47	A	198	VAL	0	0.042	0.010	17.007	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	199	GLU	-1	-0.820	-0.870	19.060	0.149	0.149	0.000	0.000	0.000	0.000
49	A	200	ARG	1	0.882	0.917	21.300	-0.165	-0.165	0.000	0.000	0.000	0.000
50	A	201	PHE	0	-0.029	-0.015	16.319	0.023	0.023	0.000	0.000	0.000	0.000
51	A	202	ILE	0	0.024	-0.005	15.157	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	203	GLU	-1	-0.850	-0.902	10.612	0.608	0.608	0.000	0.000	0.000	0.000
53	A	204	ILE	0	-0.005	-0.002	8.562	-0.085	-0.085	0.000	0.000	0.000	0.000
54	A	205	GLY	0	0.024	-0.002	6.071	0.288	0.288	0.000	0.000	0.000	0.000
55	A	206	SER	0	0.017	0.010	5.181	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	207	GLY	0	0.020	0.002	5.049	-0.942	-0.919	-0.001	-0.002	-0.020	0.000
57	A	208	THR	0	0.096	0.059	7.255	0.219	0.219	0.000	0.000	0.000	0.000
58	A	209	SER	0	0.006	0.002	9.841	0.167	0.167	0.000	0.000	0.000	0.000
59	A	210	LYS	1	1.036	1.015	10.182	0.155	0.155	0.000	0.000	0.000	0.000
60	A	211	LYS	1	0.965	0.986	11.202	0.677	0.677	0.000	0.000	0.000	0.000
61	A	212	LEU	0	-0.039	-0.022	6.933	0.066	0.066	0.000	0.000	0.000	0.000
62	A	213	ALA	0	0.039	0.036	6.490	-0.310	-0.310	0.000	0.000	0.000	0.000
63	A	214	LYS	1	0.939	0.971	7.579	0.373	0.373	0.000	0.000	0.000	0.000
64	A	215	ARG	1	0.951	0.982	7.293	1.313	1.313	0.000	0.000	0.000	0.000
65	A	216	ASN	0	0.000	-0.009	3.129	-0.829	-0.216	0.164	-0.358	-0.419	-0.003
66	A	217	ALA	0	0.001	0.004	5.012	0.703	0.752	-0.001	-0.001	-0.047	0.000
67	A	218	ALA	0	-0.042	-0.022	8.170	0.181	0.181	0.000	0.000	0.000	0.000
68	A	219	ALA	0	0.075	0.047	5.846	0.095	0.095	0.000	0.000	0.000	0.000
69	A	220	LYS	1	0.928	0.968	6.225	-0.772	-0.772	0.000	0.000	0.000	0.000
70	A	221	MET	0	-0.025	0.005	8.284	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	222	LEU	0	-0.023	-0.004	10.951	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	223	LEU	0	-0.005	0.000	7.985	0.005	0.005	0.000	0.000	0.000	0.000
73	A	224	ARG	1	0.861	0.931	12.020	-0.519	-0.519	0.000	0.000	0.000	0.000
74	A	225	VAL	0	-0.043	-0.030	14.124	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	226	HIS	0	-0.024	-0.015	14.896	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	227	THR	0	-0.091	-0.027	14.580	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:152:GLY)