FMO DATABASE

FMODB ID: QV63Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-942709.15992
FMO2-HF: Nuclear repulsion	896195.237454
FMO2-HF: Total energy	-46513.922466
FMO2-MP2: Total energy	-46646.865625

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.
39.139	42.232	-0.013	-1.307	-1.773	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 : -0.915 / q_NPA : -0.963

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	0.077	0.038	3.816	-1.625	0.687	-0.014	-1.139	-1.159	0.006
4	A	24	GLU	-1	-0.959	-0.997	5.975	27.949	27.949	0.000	0.000	0.000	0.000
5	A	25	ASP	-1	-0.829	-0.894	4.341	32.220	32.339	-0.001	-0.013	-0.105	0.000
6	A	26	VAL	0	-0.044	-0.007	4.248	0.192	0.357	-0.001	-0.015	-0.149	0.000
7	A	27	VAL	0	-0.011	-0.013	5.892	-4.316	-4.316	0.000	0.000	0.000	0.000
8	A	28	LYS	1	0.813	0.908	9.052	-18.159	-18.159	0.000	0.000	0.000	0.000
9	A	29	ALA	0	-0.018	-0.008	11.653	-1.287	-1.287	0.000	0.000	0.000	0.000
10	A	30	PRO	0	0.004	-0.011	14.120	-0.443	-0.443	0.000	0.000	0.000	0.000
11	A	31	ALA	0	0.008	0.004	17.792	0.319	0.319	0.000	0.000	0.000	0.000
12	A	32	PRO	0	0.035	0.027	18.264	-0.764	-0.764	0.000	0.000	0.000	0.000
13	A	33	ALA	0	0.018	0.002	21.408	-0.317	-0.317	0.000	0.000	0.000	0.000
14	A	34	GLY	0	-0.019	-0.019	25.115	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	35	LEU	0	0.037	0.022	18.611	-0.346	-0.346	0.000	0.000	0.000	0.000
16	A	36	ALA	0	-0.007	0.002	22.702	0.119	0.119	0.000	0.000	0.000	0.000
17	A	37	GLY	0	-0.020	-0.017	23.614	-0.638	-0.638	0.000	0.000	0.000	0.000
18	A	38	PHE	0	-0.024	0.003	24.180	0.611	0.611	0.000	0.000	0.000	0.000
19	A	39	TRP	0	-0.012	-0.002	23.099	-0.658	-0.658	0.000	0.000	0.000	0.000
20	A	40	GLN	0	0.062	0.014	25.354	0.465	0.465	0.000	0.000	0.000	0.000
21	A	41	THR	0	0.013	0.027	25.958	-0.149	-0.149	0.000	0.000	0.000	0.000
22	A	42	LYS	1	0.934	0.969	28.478	-10.502	-10.502	0.000	0.000	0.000	0.000
23	A	43	GLY	0	0.018	0.004	31.540	-0.389	-0.389	0.000	0.000	0.000	0.000
24	A	44	PRO	0	0.029	0.027	31.267	0.397	0.397	0.000	0.000	0.000	0.000
25	A	45	GLN	0	0.012	0.002	26.994	0.410	0.410	0.000	0.000	0.000	0.000
26	A	46	SER	0	0.007	-0.001	28.732	0.187	0.187	0.000	0.000	0.000	0.000
27	A	47	ALA	0	-0.001	0.010	23.616	0.026	0.026	0.000	0.000	0.000	0.000
28	A	48	MET	0	-0.062	-0.022	24.647	0.353	0.353	0.000	0.000	0.000	0.000
29	A	49	MET	0	-0.015	-0.010	26.854	-0.196	-0.196	0.000	0.000	0.000	0.000
30	A	50	SER	0	0.020	-0.001	29.098	-0.427	-0.427	0.000	0.000	0.000	0.000
31	A	51	PRO	0	-0.010	-0.009	31.471	0.253	0.253	0.000	0.000	0.000	0.000
32	A	52	ASP	-1	-0.864	-0.930	33.287	8.833	8.833	0.000	0.000	0.000	0.000
33	A	53	ALA	0	-0.098	-0.039	28.472	0.075	0.075	0.000	0.000	0.000	0.000
34	A	54	ILE	0	-0.016	0.004	28.120	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	55	ALA	0	0.022	-0.006	23.169	0.370	0.370	0.000	0.000	0.000	0.000
36	A	56	SER	0	0.002	-0.009	23.878	-0.558	-0.558	0.000	0.000	0.000	0.000
37	A	57	LEU	0	-0.008	0.001	17.527	0.567	0.567	0.000	0.000	0.000	0.000
38	A	58	ILE	0	-0.040	-0.019	21.079	-0.667	-0.667	0.000	0.000	0.000	0.000
39	A	59	VAL	0	0.043	0.027	18.672	0.939	0.939	0.000	0.000	0.000	0.000
40	A	60	THR	0	-0.009	-0.012	19.659	-0.680	-0.680	0.000	0.000	0.000	0.000
41	A	61	LYS	1	0.924	0.939	20.233	-11.870	-11.870	0.000	0.000	0.000	0.000
42	A	62	GLU	-1	-0.854	-0.931	18.401	13.744	13.744	0.000	0.000	0.000	0.000
43	A	63	GLY	0	0.073	0.042	15.955	0.776	0.776	0.000	0.000	0.000	0.000
44	A	64	ASP	-1	-0.905	-0.936	15.008	19.219	19.219	0.000	0.000	0.000	0.000
45	A	65	THR	0	-0.048	-0.052	14.654	-1.062	-1.062	0.000	0.000	0.000	0.000
46	A	66	PHE	0	-0.008	-0.020	17.058	0.160	0.160	0.000	0.000	0.000	0.000
47	A	67	ASP	-1	-0.741	-0.797	17.335	16.452	16.452	0.000	0.000	0.000	0.000
48	A	68	CYS	0	0.001	-0.002	19.221	-0.055	-0.055	0.000	0.000	0.000	0.000
49	A	69	ARG	1	0.793	0.863	18.041	-16.874	-16.874	0.000	0.000	0.000	0.000
50	A	70	GLN	0	0.025	0.021	24.292	0.259	0.259	0.000	0.000	0.000	0.000
51	A	71	TRP	0	0.074	0.016	27.737	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	72	GLN	0	-0.013	0.008	30.627	-0.284	-0.284	0.000	0.000	0.000	0.000
53	A	73	ARG	1	0.931	0.967	26.647	-11.710	-11.710	0.000	0.000	0.000	0.000
54	A	74	VAL	0	0.028	0.011	25.249	0.052	0.052	0.000	0.000	0.000	0.000
55	A	75	ILE	0	-0.015	0.001	19.382	-0.078	-0.078	0.000	0.000	0.000	0.000
56	A	76	ALA	0	0.002	-0.013	20.987	-0.089	-0.089	0.000	0.000	0.000	0.000
57	A	77	GLN	0	-0.038	-0.013	14.637	-0.809	-0.809	0.000	0.000	0.000	0.000
58	A	78	PRO	0	0.001	-0.009	15.252	-0.123	-0.123	0.000	0.000	0.000	0.000
59	A	79	GLY	0	0.028	0.018	12.349	1.262	1.262	0.000	0.000	0.000	0.000
60	A	80	LYS	1	0.845	0.944	8.437	-29.811	-29.811	0.000	0.000	0.000	0.000
61	A	81	LEU	0	0.007	0.010	11.348	1.256	1.256	0.000	0.000	0.000	0.000
62	A	82	MET	0	0.015	0.020	6.708	2.761	2.761	0.000	0.000	0.000	0.000
63	A	83	ASN	0	-0.004	-0.009	10.497	-1.444	-1.444	0.000	0.000	0.000	0.000
64	A	84	ARG	1	0.931	0.967	6.147	-35.359	-35.359	0.000	0.000	0.000	0.000
65	A	85	ASP	-1	-0.857	-0.935	11.029	23.313	23.313	0.000	0.000	0.000	0.000
66	A	86	SER	0	-0.127	-0.064	14.132	-1.592	-1.592	0.000	0.000	0.000	0.000
67	A	87	GLU	-1	-0.864	-0.910	14.247	18.222	18.222	0.000	0.000	0.000	0.000
68	A	88	ILE	0	-0.013	-0.018	13.583	1.515	1.515	0.000	0.000	0.000	0.000
69	A	89	TYR	0	0.007	-0.001	10.317	0.284	0.284	0.000	0.000	0.000	0.000
70	A	90	ASN	0	-0.014	0.005	12.162	0.480	0.480	0.000	0.000	0.000	0.000
71	A	91	VAL	0	0.034	0.019	6.311	1.146	1.146	0.000	0.000	0.000	0.000
72	A	92	THR	0	-0.020	-0.025	9.444	-0.956	-0.956	0.000	0.000	0.000	0.000
73	A	93	ALA	0	0.000	-0.020	9.607	2.977	2.977	0.000	0.000	0.000	0.000
74	A	94	SER	0	-0.062	-0.027	10.357	-0.060	-0.060	0.000	0.000	0.000	0.000
75	A	95	LEU	0	-0.026	-0.018	3.860	-0.462	-0.051	0.004	-0.138	-0.277	0.001
76	A	96	ASP	-1	-0.832	-0.889	7.589	27.248	27.248	0.000	0.000	0.000	0.000
77	A	97	ILE	0	-0.037	-0.028	4.821	0.332	0.418	-0.001	-0.002	-0.083	0.000
78	A	98	TYR	0	-0.023	-0.015	9.461	-1.605	-1.605	0.000	0.000	0.000	0.000
79	A	99	PRO	0	0.028	0.024	12.950	0.043	0.043	0.000	0.000	0.000	0.000
80	A	100	VAL	0	-0.060	-0.039	14.634	-1.057	-1.057	0.000	0.000	0.000	0.000
81	A	101	GLU	-1	-0.877	-0.920	17.469	15.728	15.728	0.000	0.000	0.000	0.000
82	A	102	ARG	1	0.850	0.917	20.604	-12.636	-12.636	0.000	0.000	0.000	0.000
83	A	103	GLU	-1	-0.864	-0.917	23.654	11.162	11.162	0.000	0.000	0.000	0.000
84	A	104	GLY	0	-0.006	-0.005	27.309	-0.346	-0.346	0.000	0.000	0.000	0.000
85	A	105	ASN	0	-0.004	-0.008	28.209	0.535	0.535	0.000	0.000	0.000	0.000
86	A	106	THR	0	-0.058	-0.027	27.577	-0.098	-0.098	0.000	0.000	0.000	0.000
87	A	107	ILE	0	0.052	0.020	20.891	0.109	0.109	0.000	0.000	0.000	0.000
88	A	108	SER	0	-0.020	0.003	21.861	-0.358	-0.358	0.000	0.000	0.000	0.000
89	A	109	TYR	0	0.026	-0.035	15.584	1.020	1.020	0.000	0.000	0.000	0.000
90	A	110	ASP	-1	-0.793	-0.891	17.277	17.163	17.163	0.000	0.000	0.000	0.000
91	A	111	ARG	1	0.916	0.957	18.599	-15.902	-15.902	0.000	0.000	0.000	0.000
92	A	112	MET	0	-0.025	0.004	21.021	-1.000	-1.000	0.000	0.000	0.000	0.000
93	A	113	THR	0	-0.038	-0.019	23.475	0.102	0.102	0.000	0.000	0.000	0.000
94	A	114	LEU	0	-0.048	-0.025	22.606	-0.388	-0.388	0.000	0.000	0.000	0.000
95	A	115	SER	0	0.001	-0.014	26.186	0.016	0.016	0.000	0.000	0.000	0.000
96	A	116	ARG	1	0.822	0.913	27.035	-11.056	-11.056	0.000	0.000	0.000	0.000
97	A	117	VAL	0	-0.042	-0.016	28.874	-0.411	-0.411	0.000	0.000	0.000	0.000
98	A	118	GLU	-1	-0.932	-0.969	30.256	9.063	9.063	0.000	0.000	0.000	0.000
99	A	119	ARG	1	0.820	0.878	31.598	-9.079	-9.079	0.000	0.000	0.000	0.000
100	A	120	LEU	0	0.010	0.020	25.611	0.076	0.076	0.000	0.000	0.000	0.000
101	A	121	THR	0	0.009	-0.015	29.576	-0.315	-0.315	0.000	0.000	0.000	0.000
102	A	122	PRO	0	0.028	0.001	30.560	0.232	0.232	0.000	0.000	0.000	0.000
103	A	123	GLU	-1	-0.909	-0.956	29.892	10.061	10.061	0.000	0.000	0.000	0.000
104	A	124	CYS	0	0.036	0.018	25.391	0.534	0.534	0.000	0.000	0.000	0.000
105	A	125	GLU	-1	-0.827	-0.888	26.282	10.141	10.141	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.935	0.958	27.826	-9.165	-9.165	0.000	0.000	0.000	0.000
107	A	127	ALA	0	-0.052	-0.021	24.383	0.137	0.137	0.000	0.000	0.000	0.000
108	A	128	TRP	0	0.062	0.031	19.453	0.505	0.505	0.000	0.000	0.000	0.000
109	A	129	ALA	0	-0.002	-0.004	23.653	0.294	0.294	0.000	0.000	0.000	0.000
110	A	130	LYS	1	0.930	0.962	24.790	-12.101	-12.101	0.000	0.000	0.000	0.000
111	A	131	ALA	0	0.009	0.010	19.943	0.129	0.129	0.000	0.000	0.000	0.000
112	A	132	ARG	1	0.954	0.956	20.745	-13.262	-13.262	0.000	0.000	0.000	0.000
113	A	133	ALA	0	-0.037	0.006	22.229	0.021	0.021	0.000	0.000	0.000	0.000
114	A	134	THR	0	-0.069	-0.024	20.511	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	135	GLY	0	-0.004	0.014	19.187	0.496	0.496	0.000	0.000	0.000	0.000
116	A	136	PRO	0	-0.006	-0.009	18.246	-0.572	-0.572	0.000	0.000	0.000	0.000
117	A	137	VAL	0	-0.007	-0.001	21.217	0.018	0.018	0.000	0.000	0.000	0.000

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