FMO DATABASE

FMODB ID: QYYVY

Calculation Name: 4H61-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H61

Chain ID: A

ChEMBL ID:

UniProt ID: Q9US45

Base Structure: X-ray

Registration Date: 2023-06-21

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	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1280241.163677
FMO2-HF: Nuclear repulsion	1222544.562167
FMO2-HF: Total energy	-57696.601511
FMO2-MP2: Total energy	-57860.907107

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:8:HIS)

Summations of interaction energy for fragment #1(A:8:HIS)

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.
-6.05	-2.053	1.047	-1.695	-3.349	0

Interaction energy analysis for fragmet #1(A:8:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.023

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].
3	A	10	ASP	-1	-0.826	-0.890	3.247	-10.031	-6.667	1.034	-1.595	-2.803
4	A	11	LEU	0	0.006	0.002	3.191	0.651	1.284	0.013	-0.100	-0.546
5	A	12	THR	0	-0.071	-0.066	5.868	1.010	1.010	0.000	0.000	0.000
6	A	13	SER	0	-0.072	-0.036	8.274	0.559	0.559	0.000	0.000	0.000
7	A	14	ILE	0	-0.007	0.002	6.771	0.301	0.301	0.000	0.000	0.000
8	A	15	GLN	0	-0.004	-0.005	10.627	0.032	0.032	0.000	0.000	0.000
9	A	16	TRP	0	0.001	-0.002	10.960	-0.068	-0.068	0.000	0.000	0.000
10	A	17	ARG	1	0.824	0.888	13.018	0.633	0.633	0.000	0.000	0.000
11	A	18	MET	0	-0.009	0.019	14.792	0.015	0.015	0.000	0.000	0.000
12	A	19	PRO	0	0.056	0.009	17.976	0.024	0.024	0.000	0.000	0.000
13	A	20	GLU	-1	-0.829	-0.919	19.287	-0.401	-0.401	0.000	0.000	0.000
14	A	21	TRP	0	0.002	-0.002	19.733	0.007	0.007	0.000	0.000	0.000
15	A	22	VAL	0	-0.002	-0.006	21.133	0.019	0.019	0.000	0.000	0.000
16	A	23	GLN	0	-0.044	-0.025	23.565	0.037	0.037	0.000	0.000	0.000
17	A	24	SER	0	-0.036	-0.015	24.459	0.028	0.028	0.000	0.000	0.000
18	A	25	MET	0	-0.021	0.009	23.281	0.027	0.027	0.000	0.000	0.000
19	A	26	GLY	0	-0.011	0.009	26.685	0.002	0.002	0.000	0.000	0.000
20	A	27	GLY	0	-0.008	-0.006	26.459	0.005	0.005	0.000	0.000	0.000
21	A	28	LEU	0	-0.037	-0.008	20.618	-0.011	-0.011	0.000	0.000	0.000
22	A	29	ARG	1	0.861	0.903	24.517	0.352	0.352	0.000	0.000	0.000
23	A	30	THR	0	0.014	-0.005	24.561	-0.040	-0.040	0.000	0.000	0.000
24	A	31	GLU	-1	-0.857	-0.925	24.472	-0.371	-0.371	0.000	0.000	0.000
25	A	32	ASN	0	0.005	-0.002	23.270	-0.027	-0.027	0.000	0.000	0.000
26	A	33	VAL	0	0.029	0.022	19.479	-0.056	-0.056	0.000	0.000	0.000
27	A	34	LEU	0	-0.005	-0.012	16.990	-0.100	-0.100	0.000	0.000	0.000
28	A	35	GLU	-1	-0.878	-0.928	17.174	-0.521	-0.521	0.000	0.000	0.000
29	A	36	TYR	0	-0.026	-0.031	17.086	-0.065	-0.065	0.000	0.000	0.000
30	A	37	PHE	0	-0.011	-0.020	11.150	-0.115	-0.115	0.000	0.000	0.000
31	A	38	SER	0	-0.036	-0.031	12.770	-0.230	-0.230	0.000	0.000	0.000
32	A	39	GLN	0	-0.038	-0.002	13.078	-0.027	-0.027	0.000	0.000	0.000
33	A	40	SER	0	-0.020	-0.007	11.094	-0.124	-0.124	0.000	0.000	0.000
34	A	41	PRO	0	-0.030	-0.026	5.731	-0.018	-0.018	0.000	0.000	0.000
35	A	42	PHE	0	-0.004	-0.005	5.610	-1.638	-1.638	0.000	0.000	0.000
36	A	43	TYR	0	0.001	0.007	7.896	0.145	0.145	0.000	0.000	0.000
37	A	44	SER	0	-0.024	-0.027	7.884	-0.402	-0.402	0.000	0.000	0.000
38	A	45	HIS	0	0.074	0.030	9.734	0.176	0.176	0.000	0.000	0.000
39	A	46	LYS	1	0.929	0.966	9.461	0.069	0.069	0.000	0.000	0.000
40	A	47	SER	0	-0.039	-0.011	13.461	0.088	0.088	0.000	0.000	0.000
41	A	48	ASN	0	0.020	-0.008	15.184	0.059	0.059	0.000	0.000	0.000
42	A	49	ASN	0	0.041	0.010	16.640	0.035	0.035	0.000	0.000	0.000
43	A	50	GLU	-1	-0.736	-0.818	15.431	-0.512	-0.512	0.000	0.000	0.000
44	A	51	MET	0	-0.035	-0.007	17.597	0.057	0.057	0.000	0.000	0.000
45	A	52	LEU	0	0.039	0.006	20.408	0.037	0.037	0.000	0.000	0.000
46	A	53	LYS	1	0.871	0.938	17.007	0.509	0.509	0.000	0.000	0.000
47	A	54	MET	0	-0.009	-0.008	19.711	0.042	0.042	0.000	0.000	0.000
48	A	55	GLN	0	-0.006	-0.007	22.574	0.038	0.038	0.000	0.000	0.000
49	A	56	SER	0	-0.035	-0.014	25.346	0.015	0.015	0.000	0.000	0.000
50	A	57	GLN	0	0.015	-0.009	22.322	0.023	0.023	0.000	0.000	0.000
51	A	58	PHE	0	-0.049	-0.016	25.974	0.021	0.021	0.000	0.000	0.000
52	A	59	ASN	0	-0.072	-0.050	27.627	0.029	0.029	0.000	0.000	0.000
53	A	60	ALA	0	-0.025	-0.002	29.925	0.004	0.004	0.000	0.000	0.000
54	A	61	LEU	0	-0.018	0.002	30.300	0.004	0.004	0.000	0.000	0.000
55	A	62	ASP	-1	-0.832	-0.908	29.766	-0.234	-0.234	0.000	0.000	0.000
56	A	63	LEU	0	-0.032	-0.025	26.356	0.010	0.010	0.000	0.000	0.000
57	A	64	GLY	0	0.010	0.021	29.817	-0.002	-0.002	0.000	0.000	0.000
58	A	65	ASP	-1	-0.799	-0.894	27.978	-0.350	-0.350	0.000	0.000	0.000
59	A	66	LEU	0	0.046	0.031	20.838	0.004	0.004	0.000	0.000	0.000
60	A	67	ASN	0	-0.050	-0.044	24.440	-0.040	-0.040	0.000	0.000	0.000
61	A	68	SER	0	-0.045	-0.036	25.812	0.012	0.012	0.000	0.000	0.000
62	A	69	GLN	0	0.005	-0.007	25.612	0.024	0.024	0.000	0.000	0.000
63	A	70	LEU	0	-0.037	-0.022	20.369	0.006	0.006	0.000	0.000	0.000
64	A	71	LYS	1	0.826	0.907	23.879	0.225	0.225	0.000	0.000	0.000
65	A	72	ARG	1	0.901	0.958	26.703	0.195	0.195	0.000	0.000	0.000
66	A	73	LEU	0	-0.031	0.000	22.590	0.023	0.023	0.000	0.000	0.000
67	A	74	THR	0	0.032	0.019	22.221	-0.017	-0.017	0.000	0.000	0.000
68	A	75	GLY	0	0.006	0.018	18.410	0.029	0.029	0.000	0.000	0.000
69	A	76	ILE	0	-0.017	-0.019	12.096	-0.054	-0.054	0.000	0.000	0.000
70	A	77	GLN	0	-0.013	-0.024	15.488	0.040	0.040	0.000	0.000	0.000
71	A	78	PHE	0	-0.030	-0.020	10.362	-0.145	-0.145	0.000	0.000	0.000
72	A	79	VAL	0	0.046	0.038	16.360	0.089	0.089	0.000	0.000	0.000
73	A	80	ILE	0	0.044	0.021	18.887	-0.093	-0.093	0.000	0.000	0.000
74	A	81	ILE	0	-0.046	-0.024	20.073	0.038	0.038	0.000	0.000	0.000
75	A	82	HIS	0	-0.012	-0.012	22.841	0.048	0.048	0.000	0.000	0.000
76	A	83	GLU	-1	-0.807	-0.882	23.459	-0.483	-0.483	0.000	0.000	0.000
77	A	84	ARG	1	0.850	0.915	25.932	0.424	0.424	0.000	0.000	0.000
78	A	85	PRO	0	0.072	0.067	27.282	-0.013	-0.013	0.000	0.000	0.000
79	A	86	PRO	0	-0.011	-0.008	27.869	0.019	0.019	0.000	0.000	0.000
80	A	87	PHE	0	0.006	-0.005	26.053	-0.023	-0.023	0.000	0.000	0.000
81	A	88	LEU	0	-0.010	-0.015	22.459	-0.045	-0.045	0.000	0.000	0.000
82	A	89	TRP	0	0.021	0.011	20.854	0.035	0.035	0.000	0.000	0.000
83	A	90	VAL	0	-0.037	-0.012	18.979	-0.070	-0.070	0.000	0.000	0.000
84	A	91	ILE	0	0.036	0.023	15.270	0.060	0.060	0.000	0.000	0.000
85	A	92	GLN	0	-0.007	-0.022	15.877	-0.116	-0.116	0.000	0.000	0.000
86	A	93	LYS	1	0.926	0.980	7.899	2.825	2.825	0.000	0.000	0.000
87	A	94	GLN	0	-0.003	-0.023	13.953	-0.002	-0.002	0.000	0.000	0.000
88	A	95	ASN	0	0.010	-0.001	15.861	-0.021	-0.021	0.000	0.000	0.000
89	A	96	ARG	1	0.817	0.924	17.647	0.379	0.379	0.000	0.000	0.000
90	A	97	LEU	0	-0.008	-0.010	21.262	0.022	0.022	0.000	0.000	0.000
91	A	98	ASN	0	0.015	-0.011	23.540	0.028	0.028	0.000	0.000	0.000
92	A	99	GLU	-1	-0.743	-0.864	26.193	-0.236	-0.236	0.000	0.000	0.000
93	A	100	ASN	0	-0.038	-0.006	28.453	-0.020	-0.020	0.000	0.000	0.000
94	A	101	GLU	-1	-0.825	-0.880	25.877	-0.248	-0.248	0.000	0.000	0.000
95	A	102	VAL	0	0.022	0.000	20.620	-0.008	-0.008	0.000	0.000	0.000
96	A	103	LYS	1	0.923	0.966	15.673	0.718	0.718	0.000	0.000	0.000
97	A	104	PRO	0	0.022	0.013	17.530	-0.066	-0.066	0.000	0.000	0.000
98	A	105	LEU	0	-0.102	-0.050	12.424	0.051	0.051	0.000	0.000	0.000
99	A	106	THR	0	0.013	0.001	9.960	-0.160	-0.160	0.000	0.000	0.000
100	A	107	VAL	0	-0.020	0.005	13.357	0.058	0.058	0.000	0.000	0.000
101	A	108	TYR	0	-0.006	-0.012	9.036	-0.197	-0.197	0.000	0.000	0.000
102	A	109	PHE	0	-0.013	-0.009	14.455	0.163	0.163	0.000	0.000	0.000
103	A	110	VAL	0	0.046	0.019	15.889	-0.121	-0.121	0.000	0.000	0.000
104	A	111	CYS	0	-0.002	-0.011	18.179	0.098	0.098	0.000	0.000	0.000
105	A	112	ASN	0	-0.003	-0.004	20.532	-0.041	-0.041	0.000	0.000	0.000
106	A	113	GLU	-1	-0.812	-0.909	20.206	-0.485	-0.485	0.000	0.000	0.000
107	A	114	ASN	0	0.018	0.043	17.009	-0.001	-0.001	0.000	0.000	0.000
108	A	115	ILE	0	-0.046	-0.007	12.418	0.020	0.020	0.000	0.000	0.000
109	A	116	TYR	0	0.040	0.007	11.716	-0.102	-0.102	0.000	0.000	0.000
110	A	117	MET	0	-0.032	-0.009	8.401	-0.142	-0.142	0.000	0.000	0.000
111	A	118	ALA	0	0.000	0.016	12.041	0.137	0.137	0.000	0.000	0.000
112	A	119	PRO	0	0.036	0.007	14.787	-0.087	-0.087	0.000	0.000	0.000
113	A	120	ASN	0	0.038	0.008	14.427	0.149	0.149	0.000	0.000	0.000
114	A	121	ALA	0	0.045	0.018	16.230	0.045	0.045	0.000	0.000	0.000
115	A	122	TYR	0	0.062	0.024	18.724	0.060	0.060	0.000	0.000	0.000
116	A	123	THR	0	0.045	0.019	15.582	-0.002	-0.002	0.000	0.000	0.000
117	A	124	LEU	0	-0.043	-0.004	18.340	0.077	0.077	0.000	0.000	0.000
118	A	125	LEU	0	-0.021	-0.006	20.889	0.060	0.060	0.000	0.000	0.000
119	A	126	ALA	0	0.045	0.032	20.529	0.046	0.046	0.000	0.000	0.000
120	A	127	THR	0	-0.026	-0.040	19.462	0.057	0.057	0.000	0.000	0.000
121	A	128	ARG	1	0.930	0.973	22.427	0.480	0.480	0.000	0.000	0.000
122	A	129	MET	0	0.040	0.030	25.343	0.038	0.038	0.000	0.000	0.000
123	A	130	LEU	0	0.009	0.016	22.719	0.028	0.028	0.000	0.000	0.000
124	A	131	ASN	0	0.025	0.003	23.825	0.040	0.040	0.000	0.000	0.000
125	A	132	ALA	0	0.016	0.017	27.445	0.029	0.029	0.000	0.000	0.000
126	A	133	THR	0	-0.009	-0.010	29.614	0.025	0.025	0.000	0.000	0.000
127	A	134	TYR	0	-0.012	-0.023	25.101	0.009	0.009	0.000	0.000	0.000
128	A	135	CYS	0	-0.074	-0.033	30.530	0.023	0.023	0.000	0.000	0.000
129	A	136	PHE	0	0.012	0.009	33.019	0.017	0.017	0.000	0.000	0.000
130	A	137	GLN	0	0.039	0.003	31.932	0.007	0.007	0.000	0.000	0.000
131	A	138	LYS	1	0.889	0.930	29.904	0.226	0.226	0.000	0.000	0.000
132	A	139	ALA	0	-0.046	-0.011	35.747	0.014	0.014	0.000	0.000	0.000
133	A	140	LEU	0	0.016	0.007	38.368	0.010	0.010	0.000	0.000	0.000
134	A	141	THR	0	-0.092	-0.058	36.818	0.009	0.009	0.000	0.000	0.000
135	A	142	LYS	1	0.932	0.966	39.680	0.126	0.126	0.000	0.000	0.000
136	A	143	ILE	0	-0.041	-0.014	42.642	0.005	0.005	0.000	0.000	0.000
137	A	144	GLU	-1	-0.958	-0.953	45.222	-0.082	-0.082	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:HIS)