FMO DATABASE

FMODB ID: N9GMQ

Calculation Name: 4A8X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A8X

Chain ID: A

ChEMBL ID:

UniProt ID: Q15287

Base Structure: X-ray

Registration Date: 2023-09-19

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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-611791.680055
FMO2-HF: Nuclear repulsion	575788.905217
FMO2-HF: Total energy	-36002.774838
FMO2-MP2: Total energy	-36104.777984

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:157:SER)

Summations of interaction energy for fragment #1(A:157:SER)

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.
-1.799	-0.521	-0.007	-0.595	-0.676	0.001

Interaction energy analysis for fragmet #1(A:157:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / 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	159	LYS	1	0.861	0.919	3.847	-1.072	0.206	-0.007	-0.595	-0.676	0.001
4	A	160	PRO	0	0.004	0.004	6.230	0.648	0.648	0.000	0.000	0.000	0.000
5	A	161	THR	0	0.026	0.010	8.305	-0.015	-0.015	0.000	0.000	0.000	0.000
6	A	162	LYS	1	0.824	0.928	11.471	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	163	VAL	0	0.037	0.014	12.612	-0.105	-0.105	0.000	0.000	0.000	0.000
8	A	164	HIS	0	-0.045	-0.026	15.358	0.063	0.063	0.000	0.000	0.000	0.000
9	A	165	ILE	0	0.011	0.011	18.109	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	166	GLY	0	0.052	0.017	21.371	0.026	0.026	0.000	0.000	0.000	0.000
11	A	167	ARG	1	0.897	0.940	23.755	0.131	0.131	0.000	0.000	0.000	0.000
12	A	168	LEU	0	0.036	0.042	25.635	0.005	0.005	0.000	0.000	0.000	0.000
13	A	169	THR	0	-0.028	-0.052	28.749	0.004	0.004	0.000	0.000	0.000	0.000
14	A	170	ARG	1	0.851	0.912	32.162	0.060	0.060	0.000	0.000	0.000	0.000
15	A	171	ASN	0	-0.038	-0.029	34.502	0.010	0.010	0.000	0.000	0.000	0.000
16	A	172	VAL	0	-0.046	0.000	28.987	0.003	0.003	0.000	0.000	0.000	0.000
17	A	173	THR	0	0.025	-0.004	31.821	0.003	0.003	0.000	0.000	0.000	0.000
18	A	174	LYS	1	0.914	0.927	25.653	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	175	ASP	-1	-0.897	-0.946	28.252	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	176	HIS	0	0.073	0.057	30.142	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	177	ILE	0	-0.027	-0.006	24.160	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	178	MET	0	0.005	-0.004	25.604	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	179	GLU	-1	-0.929	-0.950	26.668	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	180	ILE	0	0.012	0.004	25.803	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	181	PHE	0	0.003	-0.011	21.015	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	182	SER	0	0.006	-0.014	22.900	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	183	THR	0	-0.052	-0.013	25.135	0.009	0.009	0.000	0.000	0.000	0.000
28	A	184	TYR	0	-0.075	-0.056	20.271	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	185	GLY	0	0.046	0.005	20.141	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	186	LYS	1	0.828	0.907	21.038	-0.077	-0.077	0.000	0.000	0.000	0.000
31	A	187	ILE	0	0.012	0.000	20.111	0.010	0.010	0.000	0.000	0.000	0.000
32	A	188	LYS	1	0.843	0.917	15.571	-0.214	-0.214	0.000	0.000	0.000	0.000
33	A	189	MET	0	-0.039	-0.019	19.266	0.012	0.012	0.000	0.000	0.000	0.000
34	A	190	ILE	0	0.052	0.027	20.506	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	191	ASP	-1	-0.905	-0.960	21.899	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	192	MET	0	-0.030	-0.014	23.524	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	193	PRO	0	-0.010	0.020	24.715	0.007	0.007	0.000	0.000	0.000	0.000
38	A	194	VAL	0	0.065	0.040	27.809	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	195	GLU	-1	-0.851	-0.918	31.502	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	196	ARG	1	0.926	0.956	30.546	0.020	0.020	0.000	0.000	0.000	0.000
41	A	197	MET	0	0.029	0.021	35.263	0.004	0.004	0.000	0.000	0.000	0.000
42	A	198	HIS	0	-0.070	-0.035	37.368	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	199	PRO	0	0.067	0.029	35.492	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	200	HIS	0	0.033	0.017	35.507	0.002	0.002	0.000	0.000	0.000	0.000
45	A	201	LEU	0	-0.016	-0.003	35.539	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	202	SER	0	0.074	0.035	29.979	0.001	0.001	0.000	0.000	0.000	0.000
47	A	203	LYS	1	0.780	0.870	27.948	0.048	0.048	0.000	0.000	0.000	0.000
48	A	204	GLY	0	0.037	0.028	28.979	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	205	TYR	0	-0.061	-0.035	23.023	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	206	ALA	0	0.008	0.001	23.358	0.018	0.018	0.000	0.000	0.000	0.000
51	A	207	TYR	0	-0.049	-0.015	17.655	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	208	VAL	0	0.038	0.019	18.358	0.029	0.029	0.000	0.000	0.000	0.000
53	A	209	GLU	-1	-0.843	-0.918	14.499	0.115	0.115	0.000	0.000	0.000	0.000
54	A	210	PHE	0	0.024	0.014	15.656	0.016	0.016	0.000	0.000	0.000	0.000
55	A	211	GLU	-1	-0.856	-0.917	15.931	0.155	0.155	0.000	0.000	0.000	0.000
56	A	212	ASN	0	-0.019	-0.008	13.795	0.027	0.027	0.000	0.000	0.000	0.000
57	A	213	PRO	0	0.036	-0.009	9.343	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	214	ASP	-1	-0.842	-0.899	11.723	-0.429	-0.429	0.000	0.000	0.000	0.000
59	A	215	GLU	-1	-0.830	-0.911	13.819	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	216	ALA	0	0.012	0.014	12.751	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	217	GLU	-1	-0.882	-0.931	10.786	-0.931	-0.931	0.000	0.000	0.000	0.000
62	A	218	LYS	1	0.819	0.915	14.159	0.143	0.143	0.000	0.000	0.000	0.000
63	A	219	ALA	0	0.014	0.002	17.500	0.020	0.020	0.000	0.000	0.000	0.000
64	A	220	LEU	0	-0.032	-0.018	13.250	0.004	0.004	0.000	0.000	0.000	0.000
65	A	221	LYS	1	0.913	0.960	17.487	0.317	0.317	0.000	0.000	0.000	0.000
66	A	222	HIS	0	-0.078	-0.050	19.076	0.020	0.020	0.000	0.000	0.000	0.000
67	A	223	MET	0	-0.003	0.023	21.171	0.032	0.032	0.000	0.000	0.000	0.000
68	A	224	ASP	-1	-0.851	-0.913	19.217	-0.327	-0.327	0.000	0.000	0.000	0.000
69	A	225	GLY	0	0.009	0.013	21.369	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	226	GLY	0	-0.001	0.014	24.375	0.015	0.015	0.000	0.000	0.000	0.000
71	A	227	GLN	0	-0.072	-0.057	26.160	0.012	0.012	0.000	0.000	0.000	0.000
72	A	228	ILE	0	-0.015	-0.015	26.249	0.007	0.007	0.000	0.000	0.000	0.000
73	A	229	ASP	-1	-0.805	-0.864	30.585	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	230	GLY	0	0.014	0.015	34.167	0.002	0.002	0.000	0.000	0.000	0.000
75	A	231	GLN	0	-0.042	-0.016	30.687	0.001	0.001	0.000	0.000	0.000	0.000
76	A	232	GLU	-1	-0.889	-0.935	27.601	-0.175	-0.175	0.000	0.000	0.000	0.000
77	A	233	ILE	0	-0.085	-0.040	23.607	0.006	0.006	0.000	0.000	0.000	0.000
78	A	234	THR	0	0.010	0.005	21.332	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	235	ALA	0	-0.042	-0.029	19.094	0.024	0.024	0.000	0.000	0.000	0.000
80	A	236	THR	0	0.032	0.011	15.472	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	237	ALA	0	0.043	0.014	10.380	0.050	0.050	0.000	0.000	0.000	0.000
82	A	238	VAL	0	-0.040	-0.020	11.737	0.012	0.012	0.000	0.000	0.000	0.000
83	A	239	LEU	0	0.002	0.001	5.393	0.059	0.059	0.000	0.000	0.000	0.000
84	A	240	ALA	0	0.041	0.020	9.466	0.059	0.059	0.000	0.000	0.000	0.000
85	A	241	PRO	0	0.006	0.003	12.529	0.016	0.016	0.000	0.000	0.000	0.000
86	A	242	TRP	0	-0.007	-0.009	14.938	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	243	PRO	0	0.044	0.011	18.226	0.021	0.021	0.000	0.000	0.000	0.000
88	A	244	ARG	1	0.929	0.982	19.718	-0.127	-0.127	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:157:SER)