FMO DATABASE

FMODB ID: NNN2Q

Calculation Name: 4HWN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HWN

Chain ID: A

ChEMBL ID:

UniProt ID: Q7L513

Base Structure: X-ray

Registration Date: 2023-09-21

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	84
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-559719.239136
FMO2-HF: Nuclear repulsion	526331.173659
FMO2-HF: Total energy	-33388.065477
FMO2-MP2: Total energy	-33484.846227

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:186:PHE)

Summations of interaction energy for fragment #1(A:186:PHE)

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.
-9.79	-4.707	12.153	-5.094	-12.138	0.001

Interaction energy analysis for fragmet #1(A:186:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.006

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	188	ALA	0	-0.006	-0.005	3.849	-0.640	1.491	0.067	-0.996	-1.200	0.003
4	A	189	PRO	0	0.024	0.010	3.974	-0.370	-0.024	0.001	-0.050	-0.297	0.000
5	A	190	ILE	0	-0.007	-0.006	6.297	0.244	0.244	0.000	0.000	0.000	0.000
6	A	191	LEU	0	0.005	0.011	9.661	-0.102	-0.102	0.000	0.000	0.000	0.000
7	A	192	ARG	1	0.890	0.949	12.029	0.415	0.415	0.000	0.000	0.000	0.000
8	A	193	ALA	0	0.032	0.029	14.589	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	194	VAL	0	-0.050	0.002	16.854	0.019	0.019	0.000	0.000	0.000	0.000
10	A	195	PRO	0	0.037	-0.002	19.641	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	196	SER	0	0.029	0.000	21.588	0.001	0.001	0.000	0.000	0.000	0.000
12	A	197	ALA	0	0.026	0.005	20.804	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	198	GLU	-1	-0.917	-0.957	22.316	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	199	PRO	0	-0.010	0.020	24.325	0.006	0.006	0.000	0.000	0.000	0.000
15	A	200	GLN	0	0.069	0.013	26.981	0.009	0.009	0.000	0.000	0.000	0.000
16	A	201	ALA	0	0.048	0.038	29.952	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	202	GLY	0	-0.042	-0.026	30.613	0.005	0.005	0.000	0.000	0.000	0.000
18	A	203	SER	0	-0.117	-0.073	28.809	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	204	PRO	0	0.006	0.010	25.389	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	205	MET	0	-0.054	-0.020	20.228	0.005	0.005	0.000	0.000	0.000	0.000
21	A	206	THR	0	-0.032	-0.019	16.777	0.002	0.002	0.000	0.000	0.000	0.000
22	A	207	LEU	0	-0.005	0.005	14.927	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	208	SER	0	0.026	0.022	12.071	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	209	CYS	0	-0.074	-0.024	7.632	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	210	GLN	0	0.037	0.015	7.821	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	211	THR	0	0.035	0.016	1.949	-2.080	-1.892	5.214	-1.814	-3.588	-0.016
27	A	221	ARG	1	0.890	0.935	8.557	0.280	0.280	0.000	0.000	0.000	0.000
28	A	222	LEU	0	-0.018	-0.008	2.394	-1.388	-0.741	2.375	-0.696	-2.326	0.006
29	A	223	LEU	0	-0.045	-0.022	6.223	0.099	0.099	0.000	0.000	0.000	0.000
30	A	224	PHE	0	0.021	-0.007	5.274	-0.305	-0.305	0.000	0.000	0.000	0.000
31	A	225	SER	0	-0.004	0.006	8.905	0.186	0.186	0.000	0.000	0.000	0.000
32	A	226	PHE	0	0.005	-0.008	10.899	-0.090	-0.090	0.000	0.000	0.000	0.000
33	A	227	TYR	0	-0.028	-0.019	12.314	0.078	0.078	0.000	0.000	0.000	0.000
34	A	228	LYS	1	0.890	0.949	16.049	0.141	0.141	0.000	0.000	0.000	0.000
35	A	229	ASP	-1	-0.836	-0.932	19.314	-0.130	-0.130	0.000	0.000	0.000	0.000
36	A	230	GLY	0	-0.012	-0.002	19.310	0.016	0.016	0.000	0.000	0.000	0.000
37	A	231	ARG	1	0.919	0.966	19.660	0.135	0.135	0.000	0.000	0.000	0.000
38	A	232	ILE	0	0.004	0.006	16.234	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	233	VAL	0	-0.039	-0.019	17.340	0.025	0.025	0.000	0.000	0.000	0.000
40	A	234	GLN	0	-0.001	-0.006	14.185	0.045	0.045	0.000	0.000	0.000	0.000
41	A	235	SER	0	0.001	0.001	14.832	-0.049	-0.049	0.000	0.000	0.000	0.000
42	A	236	ARG	1	0.850	0.915	9.946	0.450	0.450	0.000	0.000	0.000	0.000
43	A	237	GLY	0	0.058	0.032	11.801	0.072	0.072	0.000	0.000	0.000	0.000
44	A	238	LEU	0	0.001	-0.013	11.048	-0.092	-0.092	0.000	0.000	0.000	0.000
45	A	239	SER	0	0.000	0.020	11.096	-0.075	-0.075	0.000	0.000	0.000	0.000
46	A	240	SER	0	0.048	0.029	9.103	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	241	GLU	-1	-0.931	-0.977	10.742	-0.428	-0.428	0.000	0.000	0.000	0.000
48	A	242	PHE	0	-0.018	-0.008	14.156	0.017	0.017	0.000	0.000	0.000	0.000
49	A	243	GLN	0	0.006	-0.013	16.443	0.019	0.019	0.000	0.000	0.000	0.000
50	A	244	ILE	0	0.022	0.023	20.010	0.008	0.008	0.000	0.000	0.000	0.000
51	A	245	PRO	0	-0.016	-0.009	22.904	0.007	0.007	0.000	0.000	0.000	0.000
52	A	246	THR	0	-0.014	-0.019	25.800	0.009	0.009	0.000	0.000	0.000	0.000
53	A	247	ALA	0	-0.012	0.017	26.340	0.000	0.000	0.000	0.000	0.000	0.000
54	A	248	SER	0	0.003	-0.056	27.676	0.009	0.009	0.000	0.000	0.000	0.000
55	A	249	GLU	-1	-0.859	-0.948	28.522	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	250	ASP	-1	-0.897	-0.884	28.060	-0.122	-0.122	0.000	0.000	0.000	0.000
57	A	251	HIS	0	0.054	0.024	24.010	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	252	SER	0	0.024	0.043	23.797	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	253	GLY	0	0.007	0.003	23.563	0.004	0.004	0.000	0.000	0.000	0.000
60	A	254	SER	0	-0.039	-0.009	19.718	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	255	TYR	0	-0.019	-0.049	16.320	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	256	TRP	0	0.016	0.001	12.456	0.032	0.032	0.000	0.000	0.000	0.000
63	A	258	GLU	-1	-0.843	-0.933	7.730	-0.547	-0.547	0.000	0.000	0.000	0.000
64	A	259	ALA	0	-0.003	0.006	3.173	-0.471	-0.093	0.058	-0.103	-0.332	-0.001
65	A	260	ALA	0	0.013	-0.007	4.497	-0.496	-0.352	-0.001	-0.021	-0.122	0.000
66	A	261	THR	0	-0.012	0.007	5.800	0.161	0.161	0.000	0.000	0.000	0.000
67	A	262	GLU	-1	-0.895	-0.965	7.779	-0.195	-0.195	0.000	0.000	0.000	0.000
68	A	263	ASP	-1	-0.852	-0.925	10.539	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	264	ASN	0	-0.029	-0.004	8.264	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	265	GLN	0	0.001	0.017	8.603	0.071	0.071	0.000	0.000	0.000	0.000
71	A	266	VAL	0	-0.033	-0.007	2.372	-0.078	-1.195	4.019	-0.685	-2.217	0.003
72	A	267	TRP	0	-0.001	-0.012	4.481	-0.510	-0.305	-0.001	-0.029	-0.174	0.000
73	A	268	LYS	1	0.866	0.940	2.689	-3.391	-1.318	0.422	-0.698	-1.797	0.006
74	A	269	GLN	0	0.005	0.001	5.171	-0.339	-0.251	-0.001	-0.002	-0.085	0.000
75	A	270	SER	0	-0.026	-0.006	8.336	0.093	0.093	0.000	0.000	0.000	0.000
76	A	271	PRO	0	-0.022	-0.014	9.781	0.046	0.046	0.000	0.000	0.000	0.000
77	A	272	GLN	0	0.021	0.022	13.354	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	273	LEU	0	-0.029	-0.016	15.897	0.011	0.011	0.000	0.000	0.000	0.000
79	A	274	GLU	-1	-0.913	-0.939	17.579	-0.116	-0.116	0.000	0.000	0.000	0.000
80	A	275	ILE	0	-0.034	-0.006	19.303	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	276	ARG	1	0.841	0.887	22.687	0.127	0.127	0.000	0.000	0.000	0.000
82	A	277	VAL	0	0.013	0.008	26.474	0.000	0.000	0.000	0.000	0.000	0.000
83	A	278	GLN	0	-0.061	-0.022	28.315	0.014	0.014	0.000	0.000	0.000	0.000
84	A	279	GLY	0	-0.005	-0.001	31.421	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:186:PHE)