FMO DATABASE

FMODB ID: 4JZ4N

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	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	117
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-943763.177209
FMO2-HF: Nuclear repulsion	897248.690983
FMO2-HF: Total energy	-46514.486226
FMO2-MP2: Total energy	-46647.483854

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.
39.885	44.696	0.104	-2.167	-2.746	0.011

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 : -0.927 / q_NPA : -0.966

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	0.031	0.035	3.899	-0.171	2.584	-0.009	-1.394	-1.352	0.006
4	A	24	GLU	-1	-0.849	-0.929	5.792	32.003	32.034	-0.001	-0.003	-0.026	0.000
5	A	25	ASP	-1	-0.821	-0.882	3.915	35.321	35.467	0.000	-0.030	-0.116	0.000
6	A	26	VAL	0	-0.031	0.002	3.903	-2.435	-2.013	0.004	-0.088	-0.339	0.000
7	A	27	VAL	0	0.029	0.004	6.021	-5.731	-5.731	0.000	0.000	0.000	0.000
8	A	28	LYS	1	0.793	0.891	9.117	-19.722	-19.722	0.000	0.000	0.000	0.000
9	A	29	ALA	0	-0.004	0.004	11.611	-1.717	-1.717	0.000	0.000	0.000	0.000
10	A	30	PRO	0	-0.018	-0.023	14.068	-0.379	-0.379	0.000	0.000	0.000	0.000
11	A	31	ALA	0	0.009	0.008	17.732	0.240	0.240	0.000	0.000	0.000	0.000
12	A	32	PRO	0	0.025	0.017	18.125	-0.857	-0.857	0.000	0.000	0.000	0.000
13	A	33	ALA	0	0.032	0.013	21.308	-0.306	-0.306	0.000	0.000	0.000	0.000
14	A	34	GLY	0	0.014	0.009	25.098	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	35	LEU	0	0.032	0.018	18.409	-0.321	-0.321	0.000	0.000	0.000	0.000
16	A	36	ALA	0	0.009	0.005	22.187	0.192	0.192	0.000	0.000	0.000	0.000
17	A	37	GLY	0	-0.017	-0.013	23.133	-0.660	-0.660	0.000	0.000	0.000	0.000
18	A	38	PHE	0	-0.034	-0.009	23.415	0.665	0.665	0.000	0.000	0.000	0.000
19	A	39	TRP	0	0.010	0.003	22.599	-0.697	-0.697	0.000	0.000	0.000	0.000
20	A	40	GLN	0	0.079	0.023	24.799	0.536	0.536	0.000	0.000	0.000	0.000
21	A	41	THR	0	0.014	0.016	25.814	-0.103	-0.103	0.000	0.000	0.000	0.000
22	A	42	LYS	1	0.820	0.910	28.313	-10.863	-10.863	0.000	0.000	0.000	0.000
23	A	43	GLY	0	0.037	0.016	31.292	-0.390	-0.390	0.000	0.000	0.000	0.000
24	A	44	PRO	0	0.022	0.022	30.965	0.416	0.416	0.000	0.000	0.000	0.000
25	A	45	GLN	0	0.022	0.002	26.744	0.453	0.453	0.000	0.000	0.000	0.000
26	A	46	SER	0	0.012	0.001	29.029	0.145	0.145	0.000	0.000	0.000	0.000
27	A	47	ALA	0	-0.012	0.010	23.769	0.013	0.013	0.000	0.000	0.000	0.000
28	A	48	MET	0	-0.059	-0.031	24.430	0.541	0.541	0.000	0.000	0.000	0.000
29	A	49	MET	0	-0.013	-0.008	26.930	-0.195	-0.195	0.000	0.000	0.000	0.000
30	A	50	SER	0	0.021	-0.009	29.301	-0.405	-0.405	0.000	0.000	0.000	0.000
31	A	51	PRO	0	-0.015	-0.016	31.441	0.269	0.269	0.000	0.000	0.000	0.000
32	A	52	ASP	-1	-0.797	-0.874	33.545	9.124	9.124	0.000	0.000	0.000	0.000
33	A	53	ALA	0	-0.069	-0.025	28.310	0.066	0.066	0.000	0.000	0.000	0.000
34	A	54	ILE	0	-0.022	-0.007	27.504	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	55	ALA	0	0.025	-0.005	22.828	0.397	0.397	0.000	0.000	0.000	0.000
36	A	56	SER	0	-0.007	-0.020	23.166	-0.481	-0.481	0.000	0.000	0.000	0.000
37	A	57	LEU	0	-0.018	0.005	16.939	0.614	0.614	0.000	0.000	0.000	0.000
38	A	58	ILE	0	-0.029	-0.009	20.003	-0.795	-0.795	0.000	0.000	0.000	0.000
39	A	59	VAL	0	0.048	0.019	18.043	1.054	1.054	0.000	0.000	0.000	0.000
40	A	60	THR	0	-0.027	-0.029	19.208	-0.628	-0.628	0.000	0.000	0.000	0.000
41	A	61	LYS	1	0.929	0.936	19.744	-12.046	-12.046	0.000	0.000	0.000	0.000
42	A	62	GLU	-1	-0.796	-0.874	18.739	14.266	14.266	0.000	0.000	0.000	0.000
43	A	63	GLY	0	0.073	0.042	15.683	0.883	0.883	0.000	0.000	0.000	0.000
44	A	64	ASP	-1	-0.810	-0.861	14.588	19.389	19.389	0.000	0.000	0.000	0.000
45	A	65	THR	0	-0.042	-0.045	13.856	-0.971	-0.971	0.000	0.000	0.000	0.000
46	A	66	PHE	0	0.016	-0.012	16.165	0.243	0.243	0.000	0.000	0.000	0.000
47	A	67	ASP	-1	-0.736	-0.791	16.402	16.539	16.539	0.000	0.000	0.000	0.000
48	A	68	CYS	0	-0.008	-0.016	18.238	-0.148	-0.148	0.000	0.000	0.000	0.000
49	A	69	ARG	1	0.792	0.852	17.701	-17.081	-17.081	0.000	0.000	0.000	0.000
50	A	70	GLN	0	-0.039	-0.027	23.728	0.226	0.226	0.000	0.000	0.000	0.000
51	A	71	TRP	0	0.032	-0.008	27.109	0.038	0.038	0.000	0.000	0.000	0.000
52	A	72	GLN	0	-0.018	0.010	30.175	-0.205	-0.205	0.000	0.000	0.000	0.000
53	A	73	ARG	1	0.918	0.963	26.836	-11.694	-11.694	0.000	0.000	0.000	0.000
54	A	74	VAL	0	0.021	0.007	24.548	0.018	0.018	0.000	0.000	0.000	0.000
55	A	75	ILE	0	-0.007	0.000	19.356	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	76	ALA	0	-0.005	-0.013	19.733	-0.181	-0.181	0.000	0.000	0.000	0.000
57	A	77	GLN	0	-0.068	-0.034	13.481	-0.704	-0.704	0.000	0.000	0.000	0.000
58	A	78	PRO	0	0.011	-0.004	14.379	-0.181	-0.181	0.000	0.000	0.000	0.000
59	A	79	GLY	0	0.036	0.020	11.468	1.427	1.427	0.000	0.000	0.000	0.000
60	A	80	LYS	1	0.734	0.871	8.060	-34.604	-34.604	0.000	0.000	0.000	0.000
61	A	81	LEU	0	0.018	0.013	10.927	0.853	0.853	0.000	0.000	0.000	0.000
62	A	82	MET	0	0.003	0.011	7.085	3.057	3.057	0.000	0.000	0.000	0.000
63	A	83	ASN	0	-0.052	-0.027	10.652	-0.921	-0.921	0.000	0.000	0.000	0.000
64	A	84	ARG	1	0.933	0.961	8.158	-29.293	-29.293	0.000	0.000	0.000	0.000
65	A	85	ASP	-1	-0.867	-0.933	12.051	22.553	22.553	0.000	0.000	0.000	0.000
66	A	86	SER	0	-0.087	-0.040	15.219	-1.762	-1.762	0.000	0.000	0.000	0.000
67	A	87	GLU	-1	-0.813	-0.863	14.825	19.554	19.554	0.000	0.000	0.000	0.000
68	A	88	ILE	0	-0.032	-0.030	14.431	1.148	1.148	0.000	0.000	0.000	0.000
69	A	89	TYR	0	-0.007	-0.033	10.709	0.374	0.374	0.000	0.000	0.000	0.000
70	A	90	ASN	0	-0.021	-0.002	12.230	0.420	0.420	0.000	0.000	0.000	0.000
71	A	91	VAL	0	0.011	0.005	5.648	0.789	0.789	0.000	0.000	0.000	0.000
72	A	92	THR	0	-0.030	-0.049	9.013	-0.400	-0.400	0.000	0.000	0.000	0.000
73	A	93	ALA	0	0.006	-0.018	8.556	3.563	3.563	0.000	0.000	0.000	0.000
74	A	94	SER	0	-0.049	-0.026	9.586	0.295	0.295	0.000	0.000	0.000	0.000
75	A	95	LEU	0	-0.002	0.008	3.321	-1.717	-0.338	0.111	-0.652	-0.837	0.005
76	A	96	ASP	-1	-0.801	-0.850	6.812	26.607	26.607	0.000	0.000	0.000	0.000
77	A	97	ILE	0	-0.039	-0.026	5.061	-0.106	-0.028	-0.001	0.000	-0.076	0.000
78	A	98	TYR	0	0.001	0.006	9.579	-1.846	-1.846	0.000	0.000	0.000	0.000
79	A	99	PRO	0	0.022	0.014	13.251	0.468	0.468	0.000	0.000	0.000	0.000
80	A	100	VAL	0	-0.064	-0.054	15.034	-0.946	-0.946	0.000	0.000	0.000	0.000
81	A	101	GLU	-1	-0.851	-0.917	17.588	15.077	15.077	0.000	0.000	0.000	0.000
82	A	102	ARG	1	0.822	0.906	20.835	-12.661	-12.661	0.000	0.000	0.000	0.000
83	A	103	GLU	-1	-0.820	-0.884	24.054	10.639	10.639	0.000	0.000	0.000	0.000
84	A	104	GLY	0	-0.014	-0.010	27.791	-0.157	-0.157	0.000	0.000	0.000	0.000
85	A	105	ASN	0	-0.022	-0.005	28.527	0.593	0.593	0.000	0.000	0.000	0.000
86	A	106	THR	0	-0.039	-0.041	27.726	-0.266	-0.266	0.000	0.000	0.000	0.000
87	A	107	ILE	0	0.007	0.000	20.918	0.145	0.145	0.000	0.000	0.000	0.000
88	A	108	SER	0	-0.030	0.003	22.256	-0.162	-0.162	0.000	0.000	0.000	0.000
89	A	109	TYR	0	0.014	-0.038	15.585	1.043	1.043	0.000	0.000	0.000	0.000
90	A	110	ASP	-1	-0.756	-0.846	17.127	16.809	16.809	0.000	0.000	0.000	0.000
91	A	111	ARG	1	0.840	0.905	18.807	-16.302	-16.302	0.000	0.000	0.000	0.000
92	A	112	MET	0	-0.025	0.003	20.870	-0.961	-0.961	0.000	0.000	0.000	0.000
93	A	113	THR	0	-0.016	-0.013	23.788	0.215	0.215	0.000	0.000	0.000	0.000
94	A	114	LEU	0	-0.005	0.015	22.239	-0.616	-0.616	0.000	0.000	0.000	0.000
95	A	115	SER	0	0.018	-0.006	26.040	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	116	ARG	1	0.794	0.908	26.248	-11.308	-11.308	0.000	0.000	0.000	0.000
97	A	117	VAL	0	-0.054	-0.026	28.239	-0.413	-0.413	0.000	0.000	0.000	0.000
98	A	118	GLU	-1	-0.920	-0.960	29.512	9.167	9.167	0.000	0.000	0.000	0.000
99	A	119	ARG	1	0.790	0.855	30.496	-9.280	-9.280	0.000	0.000	0.000	0.000
100	A	120	LEU	0	0.000	0.009	25.000	0.096	0.096	0.000	0.000	0.000	0.000
101	A	121	THR	0	0.026	0.001	28.619	-0.289	-0.289	0.000	0.000	0.000	0.000
102	A	122	PRO	0	0.039	0.006	29.353	0.290	0.290	0.000	0.000	0.000	0.000
103	A	123	GLU	-1	-0.888	-0.935	28.810	10.189	10.189	0.000	0.000	0.000	0.000
104	A	124	CYS	0	0.037	0.021	24.653	0.576	0.576	0.000	0.000	0.000	0.000
105	A	125	GLU	-1	-0.784	-0.854	25.349	10.413	10.413	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.931	0.967	26.931	-9.471	-9.471	0.000	0.000	0.000	0.000
107	A	127	ALA	0	-0.050	-0.022	23.431	0.187	0.187	0.000	0.000	0.000	0.000
108	A	128	TRP	0	0.077	0.034	18.449	0.574	0.574	0.000	0.000	0.000	0.000
109	A	129	ALA	0	-0.002	-0.003	22.910	0.325	0.325	0.000	0.000	0.000	0.000
110	A	130	LYS	1	0.923	0.960	23.584	-12.948	-12.948	0.000	0.000	0.000	0.000
111	A	131	ALA	0	0.006	0.016	19.298	0.179	0.179	0.000	0.000	0.000	0.000
112	A	132	ARG	1	0.855	0.910	19.425	-14.669	-14.669	0.000	0.000	0.000	0.000
113	A	133	ALA	0	-0.040	-0.008	21.974	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	134	THR	0	-0.086	-0.044	20.206	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	135	GLY	0	0.020	0.019	19.251	0.694	0.694	0.000	0.000	0.000	0.000
116	A	136	PRO	0	-0.035	-0.013	18.237	-0.675	-0.675	0.000	0.000	0.000	0.000
117	A	137	VAL	0	-0.001	-0.004	21.215	-0.009	-0.009	0.000	0.000	0.000	0.000

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