FMO DATABASE

FMODB ID: YZQG2

Calculation Name: 1QB3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QB3

Chain ID: A

ChEMBL ID:

UniProt ID: P20486

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	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	113
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-832251.697402
FMO2-HF: Nuclear repulsion	785976.243416
FMO2-HF: Total energy	-46275.453986
FMO2-MP2: Total energy	-46411.351673

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:6:HIS)

Summations of interaction energy for fragment #1(A:6: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.
-29.066	-20.339	6.809	-5.374	-10.162	-0.003

Interaction energy analysis for fragmet #1(A:6:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.006

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	PHE	0	-0.058	-0.034	2.313	-13.852	-9.304	3.661	-2.757	-5.452	0.022
4	A	9	GLN	0	0.003	0.029	2.615	-0.113	1.130	0.285	-0.389	-1.139	0.000
5	A	10	GLY	0	0.036	0.029	6.268	-0.912	-0.912	0.000	0.000	0.000	0.000
6	A	11	ARG	1	0.670	0.780	9.092	1.219	1.219	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.863	0.956	4.873	0.626	0.626	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.007	0.009	7.675	0.441	0.441	0.000	0.000	0.000	0.000
9	A	14	THR	0	0.008	-0.042	9.216	0.007	0.007	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.857	-0.941	10.138	-0.649	-0.649	0.000	0.000	0.000	0.000
11	A	16	GLN	0	0.010	0.006	12.465	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.718	-0.802	13.172	-0.792	-0.792	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.898	0.940	8.161	2.633	2.633	0.000	0.000	0.000	0.000
14	A	19	ALA	0	-0.003	-0.010	12.011	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.775	0.861	15.041	0.608	0.608	0.000	0.000	0.000	0.000
16	A	21	VAL	0	0.005	0.000	13.335	0.041	0.041	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.023	-0.025	10.943	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.812	-0.843	14.650	-0.529	-0.529	0.000	0.000	0.000	0.000
19	A	24	PHE	0	0.035	-0.024	17.636	0.074	0.074	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.013	0.014	11.882	0.067	0.067	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.908	-0.954	16.368	-0.833	-0.833	0.000	0.000	0.000	0.000
22	A	27	SER	0	-0.105	-0.057	19.432	0.095	0.095	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.089	-0.025	15.082	0.042	0.042	0.000	0.000	0.000	0.000
24	A	29	HIS	0	0.004	0.005	19.112	0.001	0.001	0.000	0.000	0.000	0.000
25	A	30	TYR	0	0.027	0.014	15.265	-0.111	-0.111	0.000	0.000	0.000	0.000
26	A	31	SER	0	0.016	0.036	20.814	0.050	0.050	0.000	0.000	0.000	0.000
27	A	32	PRO	0	0.003	-0.015	22.337	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.858	0.913	20.098	0.676	0.676	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.021	-0.011	23.556	0.037	0.037	0.000	0.000	0.000	0.000
30	A	35	SER	0	0.010	-0.002	24.564	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.794	-0.865	26.316	-0.440	-0.440	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.944	-0.961	28.013	-0.315	-0.315	0.000	0.000	0.000	0.000
33	A	38	ASN	0	-0.126	-0.071	24.940	0.020	0.020	0.000	0.000	0.000	0.000
34	A	39	TYR	0	-0.052	-0.023	18.615	0.005	0.005	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.844	-0.896	20.324	-0.687	-0.687	0.000	0.000	0.000	0.000
36	A	41	TYR	0	-0.061	-0.070	20.770	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.838	0.906	17.064	1.056	1.056	0.000	0.000	0.000	0.000
38	A	43	HIS	0	-0.011	0.001	19.896	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	44	VAL	0	0.019	0.003	16.004	0.021	0.021	0.000	0.000	0.000	0.000
40	A	45	MET	0	-0.034	-0.010	19.203	0.037	0.037	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.042	0.010	16.276	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	47	PRO	0	0.020	0.024	19.576	0.085	0.085	0.000	0.000	0.000	0.000
43	A	48	LYS	1	1.015	0.970	21.872	0.456	0.456	0.000	0.000	0.000	0.000
44	A	49	ALA	0	-0.061	-0.008	23.216	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	50	MET	0	0.065	0.039	14.871	0.056	0.056	0.000	0.000	0.000	0.000
46	A	51	LEU	0	-0.002	-0.004	19.086	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.905	0.944	20.286	0.457	0.457	0.000	0.000	0.000	0.000
48	A	53	VAL	0	-0.063	-0.015	17.744	0.048	0.048	0.000	0.000	0.000	0.000
49	A	54	ILE	0	-0.036	0.009	15.023	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	55	PRO	0	0.030	0.011	13.720	0.091	0.091	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.057	0.013	16.858	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.774	-0.858	14.619	-0.753	-0.753	0.000	0.000	0.000	0.000
53	A	58	TYR	0	-0.051	-0.039	9.653	-0.216	-0.216	0.000	0.000	0.000	0.000
54	A	59	PHE	0	-0.068	-0.038	15.869	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	60	ASN	0	0.007	0.019	19.461	0.078	0.078	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.021	-0.035	22.074	0.007	0.007	0.000	0.000	0.000	0.000
57	A	62	GLU	-1	-0.897	-0.925	24.912	-0.316	-0.316	0.000	0.000	0.000	0.000
58	A	63	VAL	0	-0.066	-0.034	25.118	0.017	0.017	0.000	0.000	0.000	0.000
59	A	64	GLY	0	-0.019	-0.004	24.772	0.011	0.011	0.000	0.000	0.000	0.000
60	A	65	THR	0	-0.039	-0.018	22.132	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.005	-0.008	15.991	0.013	0.013	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.790	0.869	12.169	1.165	1.165	0.000	0.000	0.000	0.000
63	A	68	ILE	0	0.014	0.001	14.197	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.050	-0.021	11.194	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	70	THR	0	0.000	-0.039	7.686	-0.220	-0.220	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.788	-0.894	5.778	-3.830	-3.830	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.806	-0.913	2.380	-16.390	-13.509	2.864	-2.219	-3.526	-0.025
68	A	73	GLU	-1	-0.721	-0.824	4.733	-1.734	-1.679	-0.001	-0.009	-0.045	0.000
69	A	74	TRP	0	-0.015	-0.002	7.499	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.773	0.872	5.325	4.363	4.363	0.000	0.000	0.000	0.000
71	A	76	GLY	0	-0.014	-0.001	6.480	0.342	0.342	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.049	-0.025	7.020	0.689	0.689	0.000	0.000	0.000	0.000
73	A	78	GLY	0	0.010	0.007	9.513	0.393	0.393	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.034	0.005	10.979	0.314	0.314	0.000	0.000	0.000	0.000
75	A	80	THR	0	-0.031	-0.028	10.147	-0.451	-0.451	0.000	0.000	0.000	0.000
76	A	81	GLN	0	0.032	0.021	11.503	0.518	0.518	0.000	0.000	0.000	0.000
77	A	82	SER	0	0.025	0.010	11.386	-0.305	-0.305	0.000	0.000	0.000	0.000
78	A	83	LEU	0	0.016	-0.019	9.135	-0.186	-0.186	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.041	0.022	10.983	0.206	0.206	0.000	0.000	0.000	0.000
80	A	85	TRP	0	-0.018	0.024	12.067	0.169	0.169	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.837	-0.920	11.725	-1.310	-1.310	0.000	0.000	0.000	0.000
82	A	87	HIS	0	-0.054	-0.017	13.282	0.017	0.017	0.000	0.000	0.000	0.000
83	A	88	TYR	0	-0.007	-0.022	14.894	0.040	0.040	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.892	-0.966	18.272	-0.670	-0.670	0.000	0.000	0.000	0.000
85	A	90	CYS	0	-0.098	-0.051	20.886	0.037	0.037	0.000	0.000	0.000	0.000
86	A	91	HIS	0	0.049	0.044	24.014	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	92	ALA	0	-0.016	0.003	25.856	0.024	0.024	0.000	0.000	0.000	0.000
88	A	93	PRO	0	0.003	0.000	29.346	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.876	-0.951	32.067	-0.302	-0.302	0.000	0.000	0.000	0.000
90	A	95	PRO	0	0.033	0.008	33.590	0.013	0.013	0.000	0.000	0.000	0.000
91	A	96	HIS	0	-0.032	0.003	36.368	0.014	0.014	0.000	0.000	0.000	0.000
92	A	97	ILE	0	-0.064	-0.032	36.304	0.013	0.013	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.007	0.009	36.715	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.005	-0.001	32.907	0.007	0.007	0.000	0.000	0.000	0.000
95	A	100	PHE	0	0.001	-0.002	37.343	0.008	0.008	0.000	0.000	0.000	0.000
96	A	101	LYS	1	0.955	0.968	34.972	0.261	0.261	0.000	0.000	0.000	0.000
97	A	102	ARG	1	0.913	0.983	40.023	0.178	0.178	0.000	0.000	0.000	0.000
98	A	103	PRO	0	0.066	0.025	40.993	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.046	0.002	41.069	0.009	0.009	0.000	0.000	0.000	0.000
100	A	105	ASN	0	-0.064	-0.008	43.428	0.002	0.002	0.000	0.000	0.000	0.000
101	A	106	TYR	0	0.017	-0.014	45.795	0.005	0.005	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.805	-0.889	46.943	-0.130	-0.130	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.025	-0.005	48.375	0.006	0.006	0.000	0.000	0.000	0.000
104	A	109	GLU	-1	-0.825	-0.933	44.059	-0.163	-0.163	0.000	0.000	0.000	0.000
105	A	110	LEU	0	0.030	0.020	48.964	0.004	0.004	0.000	0.000	0.000	0.000
106	A	111	ARG	1	0.865	0.932	51.682	0.128	0.128	0.000	0.000	0.000	0.000
107	A	112	ALA	0	-0.030	-0.010	50.737	0.006	0.006	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.005	-0.018	51.623	0.005	0.005	0.000	0.000	0.000	0.000
109	A	114	THR	0	-0.047	-0.039	53.571	0.003	0.003	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.028	-0.011	56.618	0.004	0.004	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.013	0.007	54.828	0.004	0.004	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.035	-0.012	56.940	0.003	0.003	0.000	0.000	0.000	0.000
113	A	118	GLN	0	-0.059	-0.011	58.884	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:HIS)