FMO DATABASE

FMODB ID: 82L4Y

Calculation Name: 1Q1H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q1H

Chain ID: A

ChEMBL ID:

UniProt ID: Q980M5

Base Structure: X-ray

Registration Date: 2023-06-20

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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-637902.08484
FMO2-HF: Nuclear repulsion	602043.0175
FMO2-HF: Total energy	-35859.067341
FMO2-MP2: Total energy	-35964.968934

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:1:MET)

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

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.
-2.47	-10.514	26.155	-5.912	-12.196	-0.027

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.002

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	3	ASN	0	0.018	0.002	3.397	-0.594	1.078	0.006	-0.450	-1.227	0.000
4	A	4	ALA	0	0.015	-0.019	1.936	2.601	-3.633	12.445	-2.647	-3.563	-0.002
5	A	5	GLU	-1	-0.920	-0.952	3.288	2.744	3.421	0.041	0.218	-0.935	0.000
6	A	6	ASP	-1	-0.866	-0.934	4.688	-0.032	0.072	0.000	-0.021	-0.083	0.000
7	A	7	LEU	0	-0.083	-0.042	6.094	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.034	0.016	6.448	-0.153	-0.153	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.029	0.001	8.253	-0.104	-0.104	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.054	-0.025	10.485	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.000	-0.007	9.805	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.045	0.036	12.570	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	LYS	1	1.053	1.019	13.837	-0.186	-0.186	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.084	-0.042	16.342	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.100	-0.030	15.490	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.043	-0.029	17.029	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.042	-0.010	20.153	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.867	-0.941	19.020	0.065	0.065	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.884	-0.952	19.556	0.096	0.096	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.028	-0.030	16.790	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.002	0.009	14.230	0.030	0.030	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.913	-0.953	14.864	0.283	0.283	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.030	-0.025	15.759	0.044	0.044	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.044	-0.029	10.588	0.033	0.033	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.824	0.914	9.135	-0.898	-0.898	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.104	0.053	11.773	0.113	0.113	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.092	-0.041	11.553	0.028	0.028	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.065	-0.046	6.064	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.849	-0.883	8.354	1.196	1.196	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.794	0.879	11.082	-0.251	-0.251	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.044	0.038	9.446	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.108	-0.077	10.405	-0.150	-0.150	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.915	-0.955	12.840	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.008	0.028	14.806	0.056	0.056	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.063	0.011	17.178	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.821	-0.903	20.275	0.081	0.081	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.946	-0.990	21.961	0.101	0.101	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.819	-0.885	19.450	0.245	0.245	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.020	-0.011	17.042	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.023	0.000	19.910	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.124	-0.058	23.462	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.018	-0.017	19.917	0.026	0.026	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.007	0.009	18.913	0.029	0.029	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.059	-0.010	22.363	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.048	0.015	22.164	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.922	0.956	26.624	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.124	0.046	25.052	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.012	-0.003	25.643	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.919	-0.977	25.581	0.062	0.062	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.029	0.048	21.173	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.866	0.920	21.467	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.884	0.953	22.716	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.929	0.999	19.475	-0.127	-0.127	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.011	0.002	16.683	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.013	-0.017	18.190	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.032	0.030	20.441	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.012	0.006	13.863	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-1.021	-1.002	15.845	-0.194	-0.194	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.879	-0.921	16.826	-0.147	-0.147	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.095	-0.062	16.054	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.027	0.004	13.885	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.078	-0.041	10.723	-0.099	-0.099	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.015	-0.032	10.767	0.092	0.092	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.019	0.040	12.541	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.017	-0.018	14.314	0.052	0.052	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.893	0.948	17.192	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.890	0.928	19.475	0.070	0.070	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.015	-0.017	22.094	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.900	0.937	24.653	0.040	0.040	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.828	-0.913	25.568	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.814	0.904	28.838	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.852	-0.925	32.522	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.028	-0.004	30.834	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.019	-0.006	31.957	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.026	0.002	30.591	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.062	-0.019	27.356	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.080	0.042	23.281	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.010	0.017	21.249	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.000	0.011	17.645	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	TRP	0	0.023	0.002	15.387	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	81	LYS	1	1.008	0.995	9.403	0.282	0.282	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.097	0.042	7.467	-0.093	-0.093	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.031	-0.004	7.569	-0.126	-0.126	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.065	0.008	2.208	0.941	-1.900	7.100	-1.174	-3.084	0.000
85	A	85	ASP	-1	-0.868	-0.930	3.399	-4.401	-3.979	0.010	-0.092	-0.340	0.000
86	A	86	GLN	0	-0.091	-0.046	4.246	0.270	0.319	-0.001	-0.001	-0.048	0.000
87	A	87	ILE	0	-0.039	-0.008	4.474	0.081	0.181	-0.001	-0.005	-0.093	0.000
88	A	88	ASN	0	-0.087	-0.038	2.215	-4.059	-6.052	6.555	-1.740	-2.823	-0.025

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