FMO DATABASE

FMODB ID: KG563

Calculation Name: 4HWM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HWM

Chain ID: A

ChEMBL ID:

UniProt ID: A6TB72

Base Structure: X-ray

Registration Date: 2023-09-23

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-943863.805419
FMO2-HF: Nuclear repulsion	897349.520071
FMO2-HF: Total energy	-46514.285348
FMO2-MP2: Total energy	-46647.253021

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:21:ASP)

Summations of interaction energy for fragment #1(A:21:ASP)

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.
40.645	43.886	-0.019	-1.323	-1.899	0.007

Interaction energy analysis for fragmet #1(A:21:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.929 / q_NPA : -0.969

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	23	TYR	0	0.062	0.035	3.816	-1.166	1.271	-0.018	-1.171	-1.248	0.007
4	A	24	GLU	-1	-0.878	-0.950	6.184	29.558	29.558	0.000	0.000	0.000	0.000
5	A	25	ASP	-1	-0.829	-0.879	4.376	32.424	32.524	-0.001	-0.014	-0.085	0.000
6	A	26	VAL	0	-0.043	-0.005	4.223	-0.510	-0.269	-0.001	-0.028	-0.212	0.000
7	A	27	VAL	0	0.022	0.008	5.929	-4.894	-4.894	0.000	0.000	0.000	0.000
8	A	28	LYS	1	0.780	0.897	9.024	-18.392	-18.392	0.000	0.000	0.000	0.000
9	A	29	ALA	0	-0.016	-0.009	11.706	-1.425	-1.425	0.000	0.000	0.000	0.000
10	A	30	PRO	0	0.005	-0.012	14.160	-0.451	-0.451	0.000	0.000	0.000	0.000
11	A	31	ALA	0	0.003	0.004	17.712	0.307	0.307	0.000	0.000	0.000	0.000
12	A	32	PRO	0	0.037	0.025	18.000	-0.766	-0.766	0.000	0.000	0.000	0.000
13	A	33	ALA	0	0.020	0.004	21.151	-0.309	-0.309	0.000	0.000	0.000	0.000
14	A	34	GLY	0	-0.001	-0.008	24.861	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	35	LEU	0	0.032	0.022	18.290	-0.347	-0.347	0.000	0.000	0.000	0.000
16	A	36	ALA	0	-0.001	0.003	22.253	0.130	0.130	0.000	0.000	0.000	0.000
17	A	37	GLY	0	-0.017	-0.015	23.177	-0.658	-0.658	0.000	0.000	0.000	0.000
18	A	38	PHE	0	-0.026	-0.001	23.680	0.620	0.620	0.000	0.000	0.000	0.000
19	A	39	TRP	0	-0.005	-0.001	22.644	-0.665	-0.665	0.000	0.000	0.000	0.000
20	A	40	GLN	0	0.079	0.021	24.904	0.520	0.520	0.000	0.000	0.000	0.000
21	A	41	THR	0	0.017	0.035	25.650	-0.146	-0.146	0.000	0.000	0.000	0.000
22	A	42	LYS	1	0.903	0.943	28.128	-10.615	-10.615	0.000	0.000	0.000	0.000
23	A	43	GLY	0	0.021	0.011	31.228	-0.395	-0.395	0.000	0.000	0.000	0.000
24	A	44	PRO	0	0.029	0.033	30.973	0.397	0.397	0.000	0.000	0.000	0.000
25	A	45	GLN	0	0.007	-0.005	26.571	0.401	0.401	0.000	0.000	0.000	0.000
26	A	46	SER	0	0.018	0.004	28.732	0.168	0.168	0.000	0.000	0.000	0.000
27	A	47	ALA	0	-0.002	0.010	23.478	0.011	0.011	0.000	0.000	0.000	0.000
28	A	48	MET	0	-0.069	-0.025	24.311	0.361	0.361	0.000	0.000	0.000	0.000
29	A	49	MET	0	-0.015	-0.012	26.603	-0.194	-0.194	0.000	0.000	0.000	0.000
30	A	50	SER	0	0.028	0.007	28.827	-0.413	-0.413	0.000	0.000	0.000	0.000
31	A	51	PRO	0	0.002	-0.007	31.169	0.263	0.263	0.000	0.000	0.000	0.000
32	A	52	ASP	-1	-0.882	-0.942	32.972	8.920	8.920	0.000	0.000	0.000	0.000
33	A	53	ALA	0	-0.080	-0.031	28.127	0.079	0.079	0.000	0.000	0.000	0.000
34	A	54	ILE	0	-0.015	0.003	27.624	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	55	ALA	0	0.020	-0.005	22.776	0.377	0.377	0.000	0.000	0.000	0.000
36	A	56	SER	0	-0.008	-0.023	23.439	-0.433	-0.433	0.000	0.000	0.000	0.000
37	A	57	LEU	0	-0.012	0.002	17.052	0.589	0.589	0.000	0.000	0.000	0.000
38	A	58	ILE	0	-0.038	-0.017	20.551	-0.693	-0.693	0.000	0.000	0.000	0.000
39	A	59	VAL	0	0.037	0.023	18.245	0.972	0.972	0.000	0.000	0.000	0.000
40	A	60	THR	0	-0.026	-0.032	19.437	-0.641	-0.641	0.000	0.000	0.000	0.000
41	A	61	LYS	1	0.923	0.933	20.087	-12.000	-12.000	0.000	0.000	0.000	0.000
42	A	62	GLU	-1	-0.823	-0.899	18.491	14.076	14.076	0.000	0.000	0.000	0.000
43	A	63	GLY	0	0.072	0.041	15.958	0.804	0.804	0.000	0.000	0.000	0.000
44	A	64	ASP	-1	-0.874	-0.919	14.895	19.470	19.470	0.000	0.000	0.000	0.000
45	A	65	THR	0	-0.037	-0.052	14.185	-1.101	-1.101	0.000	0.000	0.000	0.000
46	A	66	PHE	0	0.005	-0.012	16.748	0.203	0.203	0.000	0.000	0.000	0.000
47	A	67	ASP	-1	-0.737	-0.789	16.811	16.641	16.641	0.000	0.000	0.000	0.000
48	A	68	CYS	0	-0.011	-0.009	18.691	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	69	ARG	1	0.799	0.854	17.486	-17.126	-17.126	0.000	0.000	0.000	0.000
50	A	70	GLN	0	-0.014	-0.012	23.822	0.175	0.175	0.000	0.000	0.000	0.000
51	A	71	TRP	0	0.062	0.014	27.261	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	72	GLN	0	-0.009	0.013	30.189	-0.262	-0.262	0.000	0.000	0.000	0.000
53	A	73	ARG	1	0.924	0.961	26.787	-11.738	-11.738	0.000	0.000	0.000	0.000
54	A	74	VAL	0	0.027	0.010	24.650	0.056	0.056	0.000	0.000	0.000	0.000
55	A	75	ILE	0	-0.015	0.000	19.214	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	76	ALA	0	-0.003	-0.015	20.401	-0.090	-0.090	0.000	0.000	0.000	0.000
57	A	77	GLN	0	-0.061	-0.024	13.867	-0.845	-0.845	0.000	0.000	0.000	0.000
58	A	78	PRO	0	0.023	0.001	15.121	-0.195	-0.195	0.000	0.000	0.000	0.000
59	A	79	GLY	0	0.019	0.009	12.017	1.416	1.416	0.000	0.000	0.000	0.000
60	A	80	LYS	1	0.767	0.898	8.230	-32.058	-32.058	0.000	0.000	0.000	0.000
61	A	81	LEU	0	0.009	0.010	10.837	1.307	1.307	0.000	0.000	0.000	0.000
62	A	82	MET	0	0.021	0.022	6.561	2.887	2.887	0.000	0.000	0.000	0.000
63	A	83	ASN	0	-0.023	-0.016	10.227	-1.151	-1.151	0.000	0.000	0.000	0.000
64	A	84	ARG	1	0.936	0.966	7.020	-31.978	-31.978	0.000	0.000	0.000	0.000
65	A	85	ASP	-1	-0.851	-0.931	11.179	23.022	23.022	0.000	0.000	0.000	0.000
66	A	86	SER	0	-0.114	-0.057	14.401	-1.665	-1.665	0.000	0.000	0.000	0.000
67	A	87	GLU	-1	-0.829	-0.867	14.180	19.303	19.303	0.000	0.000	0.000	0.000
68	A	88	ILE	0	-0.037	-0.035	13.589	1.510	1.510	0.000	0.000	0.000	0.000
69	A	89	TYR	0	-0.009	-0.032	10.158	0.631	0.631	0.000	0.000	0.000	0.000
70	A	90	ASN	0	-0.015	0.005	11.851	0.683	0.683	0.000	0.000	0.000	0.000
71	A	91	VAL	0	0.033	0.016	5.762	0.984	0.984	0.000	0.000	0.000	0.000
72	A	92	THR	0	-0.028	-0.055	8.956	-0.955	-0.955	0.000	0.000	0.000	0.000
73	A	93	ALA	0	0.004	-0.017	8.977	3.233	3.233	0.000	0.000	0.000	0.000
74	A	94	SER	0	-0.051	-0.024	10.226	0.238	0.238	0.000	0.000	0.000	0.000
75	A	95	LEU	0	-0.018	-0.012	4.213	-0.563	-0.202	0.002	-0.105	-0.258	0.000
76	A	96	ASP	-1	-0.814	-0.854	7.257	27.048	27.048	0.000	0.000	0.000	0.000
77	A	97	ILE	0	-0.032	-0.022	4.647	0.183	0.285	-0.001	-0.005	-0.096	0.000
78	A	98	TYR	0	-0.012	-0.012	9.263	-1.990	-1.990	0.000	0.000	0.000	0.000
79	A	99	PRO	0	0.022	0.027	12.787	0.107	0.107	0.000	0.000	0.000	0.000
80	A	100	VAL	0	-0.053	-0.044	14.564	-1.041	-1.041	0.000	0.000	0.000	0.000
81	A	101	GLU	-1	-0.869	-0.919	17.301	15.454	15.454	0.000	0.000	0.000	0.000
82	A	102	ARG	1	0.824	0.913	20.506	-12.788	-12.788	0.000	0.000	0.000	0.000
83	A	103	GLU	-1	-0.874	-0.922	23.493	10.917	10.917	0.000	0.000	0.000	0.000
84	A	104	GLY	0	0.017	0.007	27.177	-0.323	-0.323	0.000	0.000	0.000	0.000
85	A	105	ASN	0	-0.001	-0.012	27.961	0.567	0.567	0.000	0.000	0.000	0.000
86	A	106	THR	0	-0.046	-0.028	27.328	-0.244	-0.244	0.000	0.000	0.000	0.000
87	A	107	ILE	0	0.021	0.008	20.617	0.112	0.112	0.000	0.000	0.000	0.000
88	A	108	SER	0	-0.019	0.003	21.613	-0.243	-0.243	0.000	0.000	0.000	0.000
89	A	109	TYR	0	0.017	-0.036	15.230	1.062	1.062	0.000	0.000	0.000	0.000
90	A	110	ASP	-1	-0.752	-0.850	16.818	16.874	16.874	0.000	0.000	0.000	0.000
91	A	111	ARG	1	0.855	0.913	18.428	-16.371	-16.371	0.000	0.000	0.000	0.000
92	A	112	MET	0	-0.033	0.002	20.665	-1.000	-1.000	0.000	0.000	0.000	0.000
93	A	113	THR	0	-0.029	-0.017	23.332	0.179	0.179	0.000	0.000	0.000	0.000
94	A	114	LEU	0	-0.043	-0.021	22.119	-0.391	-0.391	0.000	0.000	0.000	0.000
95	A	115	SER	0	0.018	-0.006	25.879	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	116	ARG	1	0.821	0.916	26.416	-11.185	-11.185	0.000	0.000	0.000	0.000
97	A	117	VAL	0	-0.043	-0.019	28.457	-0.411	-0.411	0.000	0.000	0.000	0.000
98	A	118	GLU	-1	-0.930	-0.967	29.778	9.111	9.111	0.000	0.000	0.000	0.000
99	A	119	ARG	1	0.796	0.852	31.068	-9.177	-9.177	0.000	0.000	0.000	0.000
100	A	120	LEU	0	-0.021	0.013	25.211	0.096	0.096	0.000	0.000	0.000	0.000
101	A	121	THR	0	0.022	-0.007	29.082	-0.285	-0.285	0.000	0.000	0.000	0.000
102	A	122	PRO	0	0.039	0.006	29.966	0.235	0.235	0.000	0.000	0.000	0.000
103	A	123	GLU	-1	-0.881	-0.929	29.179	10.147	10.147	0.000	0.000	0.000	0.000
104	A	124	CYS	0	0.022	0.010	24.965	0.550	0.550	0.000	0.000	0.000	0.000
105	A	125	GLU	-1	-0.773	-0.849	25.873	10.223	10.223	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.924	0.956	27.650	-9.289	-9.289	0.000	0.000	0.000	0.000
107	A	127	ALA	0	-0.048	-0.019	24.085	0.149	0.149	0.000	0.000	0.000	0.000
108	A	128	TRP	0	0.071	0.035	19.193	0.528	0.528	0.000	0.000	0.000	0.000
109	A	129	ALA	0	-0.005	-0.005	23.738	0.310	0.310	0.000	0.000	0.000	0.000
110	A	130	LYS	1	0.938	0.962	24.619	-12.463	-12.463	0.000	0.000	0.000	0.000
111	A	131	ALA	0	0.002	0.010	20.102	0.132	0.132	0.000	0.000	0.000	0.000
112	A	132	ARG	1	0.941	0.957	20.477	-13.771	-13.771	0.000	0.000	0.000	0.000
113	A	133	ALA	0	-0.048	-0.001	22.418	0.024	0.024	0.000	0.000	0.000	0.000
114	A	134	THR	0	-0.068	-0.027	20.784	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	135	GLY	0	-0.002	0.017	19.326	0.507	0.507	0.000	0.000	0.000	0.000
116	A	136	PRO	0	-0.010	-0.009	18.410	-0.594	-0.594	0.000	0.000	0.000	0.000
117	A	137	VAL	0	-0.003	-0.002	21.315	0.034	0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ASP)