FMO DATABASE

FMODB ID: 3JJ7L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-559088.178568
FMO2-HF: Nuclear repulsion	525699.694216
FMO2-HF: Total energy	-33388.484352
FMO2-MP2: Total energy	-33485.246682

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.
-12.584	-3.245	7.269	-4.784	-11.824	0.012

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 : 0.041 / q_NPA : 0.008

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	188	ALA	0	0.020	0.008	3.829	-0.129	1.763	0.132	-0.994	-1.030	0.003
4	A	189	PRO	0	-0.018	-0.008	4.113	-0.194	0.177	0.001	-0.054	-0.318	0.000
5	A	190	ILE	0	-0.015	-0.022	5.879	0.241	0.241	0.000	0.000	0.000	0.000
6	A	191	LEU	0	-0.006	0.016	9.584	-0.096	-0.096	0.000	0.000	0.000	0.000
7	A	192	ARG	1	0.868	0.929	11.818	0.253	0.253	0.000	0.000	0.000	0.000
8	A	193	ALA	0	0.037	0.018	14.715	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	194	VAL	0	-0.052	-0.006	17.143	0.033	0.033	0.000	0.000	0.000	0.000
10	A	195	PRO	0	0.053	0.010	19.966	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	196	SER	0	0.010	-0.004	21.913	0.011	0.011	0.000	0.000	0.000	0.000
12	A	197	ALA	0	0.026	0.005	20.701	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	198	GLU	-1	-0.872	-0.925	22.108	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	199	PRO	0	-0.001	0.014	24.421	0.010	0.010	0.000	0.000	0.000	0.000
15	A	200	GLN	0	0.028	0.009	27.170	0.006	0.006	0.000	0.000	0.000	0.000
16	A	201	ALA	0	0.049	0.033	30.316	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	202	GLY	0	-0.019	-0.008	31.070	0.006	0.006	0.000	0.000	0.000	0.000
18	A	203	SER	0	-0.088	-0.057	29.082	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	204	PRO	0	-0.004	0.004	25.742	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	205	MET	0	-0.038	-0.010	20.373	0.010	0.010	0.000	0.000	0.000	0.000
21	A	206	THR	0	-0.024	-0.016	16.885	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	207	LEU	0	0.009	0.018	15.039	0.015	0.015	0.000	0.000	0.000	0.000
23	A	208	SER	0	-0.015	-0.028	12.956	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	209	CYS	0	-0.048	-0.012	7.781	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	210	GLN	0	0.036	0.017	7.709	-0.177	-0.177	0.000	0.000	0.000	0.000
26	A	211	THR	0	0.021	0.011	2.598	-4.203	-2.238	2.061	-1.135	-2.891	-0.012
27	A	221	ARG	1	0.853	0.908	9.025	0.379	0.379	0.000	0.000	0.000	0.000
28	A	222	LEU	0	-0.050	-0.030	2.675	-1.562	-0.564	1.576	-0.622	-1.952	0.006
29	A	223	LEU	0	-0.054	-0.020	6.638	0.138	0.138	0.000	0.000	0.000	0.000
30	A	224	PHE	0	0.022	0.000	5.821	-0.408	-0.408	0.000	0.000	0.000	0.000
31	A	225	SER	0	-0.010	-0.002	8.755	0.222	0.222	0.000	0.000	0.000	0.000
32	A	226	PHE	0	0.009	-0.007	10.648	-0.105	-0.105	0.000	0.000	0.000	0.000
33	A	227	TYR	0	-0.015	-0.033	11.880	0.080	0.080	0.000	0.000	0.000	0.000
34	A	228	LYS	1	0.816	0.897	15.843	0.173	0.173	0.000	0.000	0.000	0.000
35	A	229	ASP	-1	-0.820	-0.904	19.161	-0.166	-0.166	0.000	0.000	0.000	0.000
36	A	230	GLY	0	0.000	0.008	19.421	0.016	0.016	0.000	0.000	0.000	0.000
37	A	231	ARG	1	0.905	0.959	19.626	0.174	0.174	0.000	0.000	0.000	0.000
38	A	232	ILE	0	0.014	0.007	15.750	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	233	VAL	0	-0.052	-0.023	16.984	0.035	0.035	0.000	0.000	0.000	0.000
40	A	234	GLN	0	-0.018	-0.011	13.660	0.068	0.068	0.000	0.000	0.000	0.000
41	A	235	SER	0	0.048	0.018	14.555	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	236	ARG	1	0.778	0.881	10.015	0.714	0.714	0.000	0.000	0.000	0.000
43	A	237	GLY	0	0.048	0.021	11.851	0.092	0.092	0.000	0.000	0.000	0.000
44	A	238	LEU	0	-0.003	-0.017	11.228	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	239	SER	0	-0.024	-0.005	11.774	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	240	SER	0	-0.011	-0.026	9.300	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	241	GLU	-1	-0.834	-0.870	10.718	-0.466	-0.466	0.000	0.000	0.000	0.000
48	A	242	PHE	0	0.030	0.022	14.068	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	243	GLN	0	-0.005	-0.003	16.521	0.028	0.028	0.000	0.000	0.000	0.000
50	A	244	ILE	0	0.034	0.015	20.090	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	245	PRO	0	-0.003	-0.011	23.011	0.015	0.015	0.000	0.000	0.000	0.000
52	A	246	THR	0	-0.055	-0.033	26.044	0.013	0.013	0.000	0.000	0.000	0.000
53	A	247	ALA	0	0.015	0.025	26.400	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	248	SER	0	0.012	-0.023	27.674	0.012	0.012	0.000	0.000	0.000	0.000
55	A	249	GLU	-1	-0.832	-0.890	28.348	-0.081	-0.081	0.000	0.000	0.000	0.000
56	A	250	ASP	-1	-0.866	-0.907	27.912	-0.133	-0.133	0.000	0.000	0.000	0.000
57	A	251	HIS	0	-0.011	-0.002	24.092	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	252	SER	0	0.037	0.029	23.686	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	253	GLY	0	-0.004	0.013	23.492	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	254	SER	0	-0.044	-0.017	19.680	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	255	TYR	0	-0.003	-0.030	16.225	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	256	TRP	0	-0.012	-0.014	11.865	0.059	0.059	0.000	0.000	0.000	0.000
63	A	258	GLU	-1	-0.726	-0.832	7.493	-0.764	-0.764	0.000	0.000	0.000	0.000
64	A	259	ALA	0	-0.010	-0.005	3.192	-0.332	-0.003	0.035	-0.082	-0.283	-0.001
65	A	260	ALA	0	-0.005	-0.007	4.143	-0.935	-0.668	0.000	-0.072	-0.195	0.000
66	A	261	THR	0	-0.018	-0.025	6.016	0.152	0.152	0.000	0.000	0.000	0.000
67	A	262	GLU	-1	-0.821	-0.908	8.467	-0.389	-0.389	0.000	0.000	0.000	0.000
68	A	263	ASP	-1	-0.826	-0.888	10.540	-0.281	-0.281	0.000	0.000	0.000	0.000
69	A	264	ASN	0	-0.038	-0.020	8.534	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	265	GLN	0	-0.019	0.002	8.462	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	266	VAL	0	-0.021	-0.002	2.615	-0.954	-0.352	1.698	-0.456	-1.844	0.003
72	A	267	TRP	0	-0.012	-0.013	4.616	-0.431	-0.249	-0.001	-0.013	-0.167	0.000
73	A	268	LYS	1	0.829	0.921	2.341	-2.953	-0.297	1.768	-1.354	-3.070	0.013
74	A	269	GLN	0	-0.002	-0.007	4.906	-0.215	-0.138	-0.001	-0.002	-0.074	0.000
75	A	270	SER	0	-0.031	-0.014	7.953	0.080	0.080	0.000	0.000	0.000	0.000
76	A	271	PRO	0	-0.005	-0.009	9.340	0.030	0.030	0.000	0.000	0.000	0.000
77	A	272	GLN	0	0.013	0.025	12.837	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	273	LEU	0	-0.031	-0.019	15.472	0.039	0.039	0.000	0.000	0.000	0.000
79	A	274	GLU	-1	-0.855	-0.903	17.350	-0.104	-0.104	0.000	0.000	0.000	0.000
80	A	275	ILE	0	-0.043	-0.011	18.974	0.007	0.007	0.000	0.000	0.000	0.000
81	A	276	ARG	1	0.797	0.850	22.550	0.069	0.069	0.000	0.000	0.000	0.000
82	A	277	VAL	0	0.014	0.009	26.388	0.006	0.006	0.000	0.000	0.000	0.000
83	A	278	GLN	0	-0.061	-0.025	28.343	0.011	0.011	0.000	0.000	0.000	0.000
84	A	279	GLY	0	-0.048	-0.058	31.334	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:186:PHE)