FMO DATABASE

FMODB ID: 85R1Y

Calculation Name: 1AGQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AGQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q07731

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	94
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-610806.422297
FMO2-HF: Nuclear repulsion	571034.235664
FMO2-HF: Total energy	-39772.186632
FMO2-MP2: Total energy	-39882.822434

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:39:ASN)

Summations of interaction energy for fragment #1(A:39:ASN)

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.
-67.015	-69.864	44.999	-19.337	-22.811	-0.089

Interaction energy analysis for fragmet #1(A:39:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.054

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	41	GLY	0	0.066	0.048	3.095	-2.326	0.336	0.016	-1.191	-1.488	0.001
4	A	42	CYS	0	-0.033	0.009	3.036	-0.951	0.041	0.075	-0.319	-0.748	0.000
5	A	43	VAL	0	0.000	-0.006	4.484	-0.442	-0.486	-0.001	-0.009	0.055	0.000
6	A	44	LEU	0	0.014	-0.016	8.044	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	45	THR	0	-0.042	-0.012	11.410	0.245	0.245	0.000	0.000	0.000	0.000
8	A	46	ALA	0	-0.017	-0.022	14.292	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	47	ILE	0	-0.007	-0.001	17.994	0.062	0.062	0.000	0.000	0.000	0.000
10	A	48	HIS	0	-0.110	-0.055	21.282	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	49	LEU	0	-0.018	-0.009	23.101	0.015	0.015	0.000	0.000	0.000	0.000
12	A	50	ASN	0	0.047	0.009	26.745	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	51	VAL	0	-0.037	-0.042	28.491	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	52	THR	0	0.012	0.007	29.619	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	53	ASP	-1	-0.818	-0.889	27.415	-0.141	-0.141	0.000	0.000	0.000	0.000
16	A	54	LEU	0	-0.093	-0.042	24.036	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	55	GLY	0	0.013	0.007	26.753	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	56	LEU	0	-0.073	-0.041	26.509	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	57	GLY	0	-0.015	-0.003	30.294	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	58	TYR	0	-0.044	-0.030	30.722	0.009	0.009	0.000	0.000	0.000	0.000
21	A	59	GLU	-1	-0.848	-0.914	34.694	-0.124	-0.124	0.000	0.000	0.000	0.000
22	A	60	THR	0	-0.061	-0.053	33.523	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	61	LYS	1	0.840	0.903	35.982	0.124	0.124	0.000	0.000	0.000	0.000
24	A	62	GLU	-1	-0.900	-0.933	31.217	-0.205	-0.205	0.000	0.000	0.000	0.000
25	A	63	GLU	-1	-0.861	-0.907	29.807	-0.138	-0.138	0.000	0.000	0.000	0.000
26	A	64	LEU	0	-0.051	-0.040	24.363	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	65	ILE	0	-0.009	-0.001	21.040	0.016	0.016	0.000	0.000	0.000	0.000
28	A	66	PHE	0	0.011	0.021	18.575	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	67	ARG	1	0.909	0.934	16.378	0.529	0.529	0.000	0.000	0.000	0.000
30	A	68	TYR	0	0.010	0.008	13.421	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	69	CYS	0	-0.028	0.021	8.148	0.122	0.122	0.000	0.000	0.000	0.000
32	A	70	SER	0	0.021	0.006	9.371	0.105	0.105	0.000	0.000	0.000	0.000
33	A	71	GLY	0	0.043	0.011	6.365	-0.132	-0.132	0.000	0.000	0.000	0.000
34	A	72	SER	0	-0.063	-0.070	5.001	-0.283	-0.283	0.000	0.000	0.000	0.000
35	A	73	CYS	0	-0.031	-0.012	2.539	-3.510	-3.376	10.669	-4.939	-5.863	0.000
36	A	74	GLU	-1	-0.843	-0.866	3.266	3.609	3.373	0.724	1.184	-1.672	0.001
37	A	75	ALA	0	-0.047	-0.012	2.061	-13.080	-12.402	6.385	-3.178	-3.885	0.038
38	A	76	ALA	0	0.040	0.013	1.805	-15.870	-20.609	10.685	-3.206	-2.739	-0.038
39	A	77	GLU	-1	-0.787	-0.864	1.783	-39.097	-41.509	16.448	-7.667	-6.368	-0.091
40	A	78	THR	0	-0.010	-0.036	4.930	2.495	2.510	-0.001	-0.004	-0.011	0.000
41	A	79	MET	0	0.033	-0.003	8.316	0.325	0.325	0.000	0.000	0.000	0.000
42	A	80	TYR	0	0.031	0.019	9.669	0.373	0.373	0.000	0.000	0.000	0.000
43	A	81	ASP	-1	-0.768	-0.853	6.206	-4.197	-4.197	0.000	0.000	0.000	0.000
44	A	82	LYS	1	0.788	0.868	6.962	2.983	2.983	0.000	0.000	0.000	0.000
45	A	83	ILE	0	0.015	0.016	9.895	0.356	0.356	0.000	0.000	0.000	0.000
46	A	84	LEU	0	0.016	0.018	9.988	0.261	0.261	0.000	0.000	0.000	0.000
47	A	85	LYS	1	0.912	0.968	6.738	-2.171	-2.171	0.000	0.000	0.000	0.000
48	A	86	ASN	0	0.030	-0.001	11.070	0.258	0.258	0.000	0.000	0.000	0.000
49	A	87	LEU	0	0.014	0.012	14.203	0.076	0.076	0.000	0.000	0.000	0.000
50	A	88	SER	0	-0.045	-0.045	13.371	0.029	0.029	0.000	0.000	0.000	0.000
51	A	89	ARG	1	0.923	0.967	15.121	-0.490	-0.490	0.000	0.000	0.000	0.000
52	A	90	SER	0	-0.030	-0.023	16.833	0.002	0.002	0.000	0.000	0.000	0.000
53	A	91	ARG	1	0.912	0.955	19.040	0.028	0.028	0.000	0.000	0.000	0.000
54	A	92	ARG	1	0.872	0.936	19.813	-0.087	-0.087	0.000	0.000	0.000	0.000
55	A	93	LEU	0	0.043	0.028	13.998	0.051	0.051	0.000	0.000	0.000	0.000
56	A	94	THR	0	-0.074	-0.065	17.232	0.015	0.015	0.000	0.000	0.000	0.000
57	A	95	SER	0	0.089	0.038	17.841	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	96	ASP	-1	-0.803	-0.861	19.409	-0.090	-0.090	0.000	0.000	0.000	0.000
59	A	97	LYS	1	0.796	0.898	13.094	0.189	0.189	0.000	0.000	0.000	0.000
60	A	98	VAL	0	0.014	0.006	13.194	-0.102	-0.102	0.000	0.000	0.000	0.000
61	A	99	GLY	0	0.051	0.034	12.894	0.011	0.011	0.000	0.000	0.000	0.000
62	A	100	GLN	0	-0.046	-0.019	8.065	-0.093	-0.093	0.000	0.000	0.000	0.000
63	A	101	ALA	0	0.035	0.027	4.886	0.016	0.016	0.000	0.000	0.000	0.000
64	A	102	CYS	0	-0.037	-0.025	6.992	0.995	0.995	0.000	0.000	0.000	0.000
65	A	104	ARG	1	0.929	0.960	6.925	2.150	2.150	0.000	0.000	0.000	0.000
66	A	105	PRO	0	0.071	0.009	9.265	-0.412	-0.412	0.000	0.000	0.000	0.000
67	A	106	VAL	0	-0.051	-0.012	8.953	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	107	ALA	0	-0.035	-0.020	11.905	0.109	0.109	0.000	0.000	0.000	0.000
69	A	108	PHE	0	0.000	0.008	15.023	-0.062	-0.062	0.000	0.000	0.000	0.000
70	A	109	ASP	-1	-0.787	-0.869	17.814	-0.625	-0.625	0.000	0.000	0.000	0.000
71	A	110	ASP	-1	-0.871	-0.925	20.519	-0.581	-0.581	0.000	0.000	0.000	0.000
72	A	111	ASP	-1	-0.885	-0.960	23.915	-0.466	-0.466	0.000	0.000	0.000	0.000
73	A	112	LEU	0	0.013	0.027	26.438	0.023	0.023	0.000	0.000	0.000	0.000
74	A	113	SER	0	-0.015	-0.022	28.075	0.010	0.010	0.000	0.000	0.000	0.000
75	A	114	PHE	0	0.005	0.011	30.910	0.005	0.005	0.000	0.000	0.000	0.000
76	A	115	LEU	0	-0.003	-0.002	33.855	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	116	ASP	-1	-0.753	-0.834	37.164	-0.170	-0.170	0.000	0.000	0.000	0.000
78	A	117	ASP	-1	-0.767	-0.890	38.149	-0.122	-0.122	0.000	0.000	0.000	0.000
79	A	118	SER	0	-0.101	-0.061	40.691	0.010	0.010	0.000	0.000	0.000	0.000
80	A	119	LEU	0	-0.038	-0.023	42.292	0.001	0.001	0.000	0.000	0.000	0.000
81	A	120	VAL	0	-0.046	-0.012	38.721	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	121	TYR	0	0.039	0.014	37.150	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	122	HIS	1	0.765	0.875	32.933	0.216	0.216	0.000	0.000	0.000	0.000
84	A	123	ILE	0	0.026	0.011	29.025	0.000	0.000	0.000	0.000	0.000	0.000
85	A	124	LEU	0	-0.020	0.016	26.035	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	125	ARG	1	0.980	0.975	24.794	0.431	0.431	0.000	0.000	0.000	0.000
87	A	126	LYS	1	0.863	0.930	19.658	0.838	0.838	0.000	0.000	0.000	0.000
88	A	127	HIS	0	0.060	0.039	20.080	-0.073	-0.073	0.000	0.000	0.000	0.000
89	A	128	SER	0	0.028	-0.009	18.834	0.041	0.041	0.000	0.000	0.000	0.000
90	A	129	ALA	0	-0.054	-0.023	13.696	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	130	LYS	1	0.858	0.912	15.837	0.741	0.741	0.000	0.000	0.000	0.000
92	A	131	ARG	1	0.889	0.932	10.459	1.774	1.774	0.000	0.000	0.000	0.000
93	A	133	GLY	0	0.026	0.003	5.149	-0.094	-0.094	0.000	0.000	0.000	0.000
94	A	135	ILE	0	0.025	0.019	4.800	0.016	0.117	-0.001	-0.008	-0.092	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:ASN)