FMO DATABASE

FMODB ID: V53Y1

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	OptAll
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	-462020.055648
FMO2-HF: Nuclear repulsion	432199.087872
FMO2-HF: Total energy	-29820.967776
FMO2-MP2: Total energy	-29907.548854

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.
2.67	4.431	0.074	-0.914	-0.922	-0.001

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 : 0.025 / 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

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	0.002	0.006	3.857	1.426	2.589	-0.010	-0.610	-0.544	0.001
4	A	155	PRO	0	0.053	0.027	6.461	-0.095	-0.095	0.000	0.000	0.000	0.000
5	A	156	ARG	1	0.978	0.986	10.221	0.064	0.064	0.000	0.000	0.000	0.000
6	A	157	GLY	0	-0.050	-0.037	12.439	0.052	0.052	0.000	0.000	0.000	0.000
7	A	158	SER	0	-0.047	-0.025	10.631	0.037	0.037	0.000	0.000	0.000	0.000
8	A	159	HIS	0	0.027	0.005	12.494	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	160	GLU	-1	-0.828	-0.907	8.100	-0.217	-0.217	0.000	0.000	0.000	0.000
10	A	161	VAL	0	-0.006	-0.015	11.507	0.039	0.039	0.000	0.000	0.000	0.000
11	A	162	GLY	0	0.012	0.026	13.685	0.034	0.034	0.000	0.000	0.000	0.000
12	A	163	ALA	0	0.085	0.035	14.064	0.025	0.025	0.000	0.000	0.000	0.000
13	A	164	LEU	0	-0.023	-0.009	12.641	0.032	0.032	0.000	0.000	0.000	0.000
14	A	165	GLN	0	-0.023	-0.018	15.426	0.017	0.017	0.000	0.000	0.000	0.000
15	A	166	GLU	-1	-0.915	-0.965	18.540	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	167	LEU	0	-0.011	0.002	16.294	0.015	0.015	0.000	0.000	0.000	0.000
17	A	168	VAL	0	-0.035	-0.036	17.856	0.013	0.013	0.000	0.000	0.000	0.000
18	A	169	VAL	0	0.026	0.022	20.577	0.007	0.007	0.000	0.000	0.000	0.000
19	A	170	GLN	0	-0.018	-0.010	22.973	0.002	0.002	0.000	0.000	0.000	0.000
20	A	171	LYS	1	0.852	0.951	19.953	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	172	GLY	0	0.006	0.020	24.198	0.005	0.005	0.000	0.000	0.000	0.000
22	A	173	TRP	0	-0.036	-0.034	18.699	0.001	0.001	0.000	0.000	0.000	0.000
23	A	174	ARG	1	0.965	0.973	23.916	0.046	0.046	0.000	0.000	0.000	0.000
24	A	175	LEU	0	0.048	0.015	21.007	0.001	0.001	0.000	0.000	0.000	0.000
25	A	176	PRO	0	-0.019	-0.006	16.385	0.005	0.005	0.000	0.000	0.000	0.000
26	A	177	GLU	-1	-0.854	-0.908	18.353	-0.123	-0.123	0.000	0.000	0.000	0.000
27	A	178	TYR	0	0.004	-0.035	12.014	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	179	THR	0	0.030	0.020	15.709	0.022	0.022	0.000	0.000	0.000	0.000
29	A	180	VAL	0	-0.018	-0.020	14.801	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	181	THR	0	-0.001	0.004	14.554	0.015	0.015	0.000	0.000	0.000	0.000
31	A	182	GLN	0	0.012	0.010	13.551	0.018	0.018	0.000	0.000	0.000	0.000
32	A	183	GLU	-1	-0.823	-0.902	14.073	-0.288	-0.288	0.000	0.000	0.000	0.000
33	A	184	SER	0	-0.004	0.011	13.211	0.041	0.041	0.000	0.000	0.000	0.000
34	A	185	GLY	0	0.075	0.038	15.077	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	186	PRO	0	0.015	-0.006	16.626	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	187	ALA	0	0.021	0.008	17.891	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	188	HIS	0	0.033	0.017	18.677	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	189	ARG	1	0.890	0.932	15.170	0.142	0.142	0.000	0.000	0.000	0.000
39	A	190	LYS	1	0.911	0.963	14.489	0.221	0.221	0.000	0.000	0.000	0.000
40	A	191	GLU	-1	-0.877	-0.940	8.378	-0.574	-0.574	0.000	0.000	0.000	0.000
41	A	192	PHE	0	-0.069	-0.035	10.074	0.081	0.081	0.000	0.000	0.000	0.000
42	A	193	THR	0	0.026	-0.003	9.330	-0.120	-0.120	0.000	0.000	0.000	0.000
43	A	194	MET	0	-0.058	-0.017	10.277	0.091	0.091	0.000	0.000	0.000	0.000
44	A	195	THR	0	0.008	-0.003	10.713	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	196	CYS	0	-0.046	-0.023	12.182	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	197	ARG	1	0.893	0.927	13.856	0.150	0.150	0.000	0.000	0.000	0.000
47	A	198	VAL	0	0.014	-0.001	16.846	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	199	GLU	-1	-0.746	-0.815	19.082	0.038	0.038	0.000	0.000	0.000	0.000
49	A	200	ARG	1	0.818	0.867	20.872	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	201	PHE	0	-0.021	-0.007	16.252	0.013	0.013	0.000	0.000	0.000	0.000
51	A	202	ILE	0	0.024	-0.003	15.405	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	203	GLU	-1	-0.753	-0.848	10.543	0.141	0.141	0.000	0.000	0.000	0.000
53	A	204	ILE	0	-0.012	-0.009	8.813	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	205	GLY	0	0.030	0.010	6.259	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	206	SER	0	0.007	0.000	5.544	0.106	0.106	0.000	0.000	0.000	0.000
56	A	207	GLY	0	0.041	0.025	4.829	-0.665	-0.604	-0.001	-0.005	-0.056	0.000
57	A	208	THR	0	0.080	0.039	6.551	0.095	0.095	0.000	0.000	0.000	0.000
58	A	209	SER	0	-0.013	-0.009	9.376	0.104	0.104	0.000	0.000	0.000	0.000
59	A	210	LYS	1	0.926	0.960	10.008	0.155	0.155	0.000	0.000	0.000	0.000
60	A	211	LYS	1	0.972	0.995	11.728	0.506	0.506	0.000	0.000	0.000	0.000
61	A	212	LEU	0	-0.013	-0.001	6.492	0.010	0.010	0.000	0.000	0.000	0.000
62	A	213	ALA	0	0.024	0.029	7.041	-0.275	-0.275	0.000	0.000	0.000	0.000
63	A	214	LYS	1	0.930	0.974	8.059	0.323	0.323	0.000	0.000	0.000	0.000
64	A	215	ARG	1	0.958	0.985	7.306	1.269	1.269	0.000	0.000	0.000	0.000
65	A	216	ASN	0	-0.001	-0.014	3.208	-0.587	-0.091	0.086	-0.299	-0.283	-0.002
66	A	217	ALA	0	0.004	0.006	5.098	0.311	0.352	-0.001	0.000	-0.039	0.000
67	A	218	ALA	0	-0.041	-0.021	8.057	0.178	0.178	0.000	0.000	0.000	0.000
68	A	219	ALA	0	0.062	0.034	5.498	0.115	0.115	0.000	0.000	0.000	0.000
69	A	220	LYS	1	0.859	0.923	6.203	0.163	0.163	0.000	0.000	0.000	0.000
70	A	221	MET	0	-0.023	0.003	7.668	0.115	0.115	0.000	0.000	0.000	0.000
71	A	222	LEU	0	-0.024	-0.007	10.412	0.045	0.045	0.000	0.000	0.000	0.000
72	A	223	LEU	0	0.001	0.001	7.197	0.046	0.046	0.000	0.000	0.000	0.000
73	A	224	ARG	1	0.856	0.942	11.199	-0.170	-0.170	0.000	0.000	0.000	0.000
74	A	225	VAL	0	-0.038	-0.017	13.472	0.003	0.003	0.000	0.000	0.000	0.000
75	A	226	HIS	0	-0.007	-0.006	13.749	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	227	THR	0	-0.112	-0.066	14.181	0.001	0.001	0.000	0.000	0.000	0.000

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