FMO DATABASE

FMODB ID: JQQ29

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	OptHSide
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	-560130.568152
FMO2-HF: Nuclear repulsion	526742.201492
FMO2-HF: Total energy	-33388.36666
FMO2-MP2: Total energy	-33485.153887

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.
-12.81	-3.5	7.239	-4.95	-11.599	0.009

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 : 0.025 / q_NPA : 0.005

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	0.001	-0.001	3.849	-1.780	0.510	0.032	-1.129	-1.194	0.004
4	A	189	PRO	0	0.001	0.001	4.101	-0.115	0.193	0.000	-0.038	-0.269	0.000
5	A	190	ILE	0	-0.009	-0.009	6.096	0.338	0.338	0.000	0.000	0.000	0.000
6	A	191	LEU	0	0.003	0.015	9.729	-0.159	-0.159	0.000	0.000	0.000	0.000
7	A	192	ARG	1	0.876	0.934	11.837	0.363	0.363	0.000	0.000	0.000	0.000
8	A	193	ALA	0	0.031	0.027	14.684	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	194	VAL	0	-0.050	-0.001	16.858	0.036	0.036	0.000	0.000	0.000	0.000
10	A	195	PRO	0	0.040	0.002	19.694	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	196	SER	0	0.028	-0.003	21.705	0.010	0.010	0.000	0.000	0.000	0.000
12	A	197	ALA	0	0.024	0.002	20.598	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	198	GLU	-1	-0.886	-0.926	22.125	-0.069	-0.069	0.000	0.000	0.000	0.000
14	A	199	PRO	0	-0.012	0.020	24.142	0.009	0.009	0.000	0.000	0.000	0.000
15	A	200	GLN	0	0.060	0.011	26.801	0.007	0.007	0.000	0.000	0.000	0.000
16	A	201	ALA	0	0.054	0.035	29.785	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	202	GLY	0	-0.041	-0.026	30.474	0.007	0.007	0.000	0.000	0.000	0.000
18	A	203	SER	0	-0.112	-0.065	28.663	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	204	PRO	0	0.001	0.010	25.208	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	205	MET	0	-0.053	-0.023	19.977	0.011	0.011	0.000	0.000	0.000	0.000
21	A	206	THR	0	-0.032	-0.023	16.605	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	207	LEU	0	0.006	0.017	14.799	0.009	0.009	0.000	0.000	0.000	0.000
23	A	208	SER	0	-0.022	-0.035	12.265	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	209	CYS	0	-0.083	-0.024	7.621	-0.085	-0.085	0.000	0.000	0.000	0.000
25	A	210	GLN	0	0.041	0.019	7.882	-0.111	-0.111	0.000	0.000	0.000	0.000
26	A	211	THR	0	0.022	0.013	2.616	-4.667	-2.632	2.179	-1.207	-3.008	-0.014
27	A	221	ARG	1	0.858	0.910	8.503	0.387	0.387	0.000	0.000	0.000	0.000
28	A	222	LEU	0	-0.053	-0.036	2.477	-1.490	-0.864	2.750	-0.800	-2.576	0.008
29	A	223	LEU	0	-0.041	-0.019	6.347	0.080	0.080	0.000	0.000	0.000	0.000
30	A	224	PHE	0	0.022	-0.010	5.290	-0.357	-0.357	0.000	0.000	0.000	0.000
31	A	225	SER	0	-0.017	-0.002	8.898	0.229	0.229	0.000	0.000	0.000	0.000
32	A	226	PHE	0	0.016	-0.003	10.845	-0.116	-0.116	0.000	0.000	0.000	0.000
33	A	227	TYR	0	-0.054	-0.052	12.024	0.097	0.097	0.000	0.000	0.000	0.000
34	A	228	LYS	1	0.834	0.905	15.982	0.189	0.189	0.000	0.000	0.000	0.000
35	A	229	ASP	-1	-0.811	-0.909	19.227	-0.173	-0.173	0.000	0.000	0.000	0.000
36	A	230	GLY	0	-0.006	0.004	19.213	0.018	0.018	0.000	0.000	0.000	0.000
37	A	231	ARG	1	0.922	0.968	19.547	0.184	0.184	0.000	0.000	0.000	0.000
38	A	232	ILE	0	0.003	0.003	16.145	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	233	VAL	0	-0.036	-0.014	17.314	0.035	0.035	0.000	0.000	0.000	0.000
40	A	234	GLN	0	0.000	-0.006	13.875	0.065	0.065	0.000	0.000	0.000	0.000
41	A	235	SER	0	0.021	0.010	14.815	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	236	ARG	1	0.796	0.884	10.299	0.717	0.717	0.000	0.000	0.000	0.000
43	A	237	GLY	0	0.051	0.028	11.806	0.093	0.093	0.000	0.000	0.000	0.000
44	A	238	LEU	0	-0.001	-0.013	11.073	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	239	SER	0	-0.004	0.017	11.085	-0.092	-0.092	0.000	0.000	0.000	0.000
46	A	240	SER	0	0.033	0.022	9.214	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	241	GLU	-1	-0.846	-0.902	10.649	-0.554	-0.554	0.000	0.000	0.000	0.000
48	A	242	PHE	0	0.004	-0.001	14.042	0.009	0.009	0.000	0.000	0.000	0.000
49	A	243	GLN	0	0.000	-0.012	16.336	0.030	0.030	0.000	0.000	0.000	0.000
50	A	244	ILE	0	0.033	0.025	19.895	0.004	0.004	0.000	0.000	0.000	0.000
51	A	245	PRO	0	-0.016	-0.011	22.779	0.014	0.014	0.000	0.000	0.000	0.000
52	A	246	THR	0	-0.028	-0.025	25.676	0.013	0.013	0.000	0.000	0.000	0.000
53	A	247	ALA	0	0.010	0.028	26.206	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	248	SER	0	0.037	-0.009	27.533	0.013	0.013	0.000	0.000	0.000	0.000
55	A	249	GLU	-1	-0.843	-0.921	28.386	-0.094	-0.094	0.000	0.000	0.000	0.000
56	A	250	ASP	-1	-0.900	-0.922	27.932	-0.150	-0.150	0.000	0.000	0.000	0.000
57	A	251	HIS	0	0.008	0.011	24.075	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	252	SER	0	0.045	0.042	23.663	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	253	GLY	0	0.000	0.008	23.433	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	254	SER	0	-0.040	-0.014	19.749	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	255	TYR	0	-0.011	-0.032	16.193	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	256	TRP	0	0.005	-0.003	12.247	0.061	0.061	0.000	0.000	0.000	0.000
63	A	258	GLU	-1	-0.748	-0.845	7.689	-0.806	-0.806	0.000	0.000	0.000	0.000
64	A	259	ALA	0	0.003	0.006	3.171	-0.421	-0.061	0.054	-0.101	-0.313	-0.001
65	A	260	ALA	0	0.010	-0.007	4.438	-0.530	-0.384	-0.001	-0.023	-0.122	0.000
66	A	261	THR	0	-0.023	-0.008	5.983	0.162	0.162	0.000	0.000	0.000	0.000
67	A	262	GLU	-1	-0.818	-0.906	8.092	-0.388	-0.388	0.000	0.000	0.000	0.000
68	A	263	ASP	-1	-0.843	-0.904	10.583	-0.302	-0.302	0.000	0.000	0.000	0.000
69	A	264	ASN	0	-0.048	-0.027	8.490	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	265	GLN	0	-0.003	0.016	8.927	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	266	VAL	0	-0.039	-0.011	2.499	-0.992	-0.495	1.780	-0.463	-1.814	0.003
72	A	267	TRP	0	-0.014	-0.017	4.561	-0.390	-0.199	-0.001	-0.017	-0.173	0.000
73	A	268	LYS	1	0.845	0.914	3.002	-1.494	1.269	0.447	-1.170	-2.040	0.009
74	A	269	GLN	0	-0.005	-0.011	4.888	-0.261	-0.167	-0.001	-0.002	-0.090	0.000
75	A	270	SER	0	-0.017	-0.002	8.014	0.091	0.091	0.000	0.000	0.000	0.000
76	A	271	PRO	0	-0.013	-0.008	9.638	0.036	0.036	0.000	0.000	0.000	0.000
77	A	272	GLN	0	0.009	0.016	13.204	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	273	LEU	0	-0.024	-0.017	15.751	0.037	0.037	0.000	0.000	0.000	0.000
79	A	274	GLU	-1	-0.890	-0.931	17.408	-0.113	-0.113	0.000	0.000	0.000	0.000
80	A	275	ILE	0	-0.036	-0.009	19.049	0.005	0.005	0.000	0.000	0.000	0.000
81	A	276	ARG	1	0.804	0.859	22.520	0.087	0.087	0.000	0.000	0.000	0.000
82	A	277	VAL	0	0.009	0.004	26.304	0.005	0.005	0.000	0.000	0.000	0.000
83	A	278	GLN	0	-0.061	-0.019	28.149	0.014	0.014	0.000	0.000	0.000	0.000
84	A	279	GLY	0	-0.035	-0.036	31.245	-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:186:PHE)