FMO DATABASE

FMODB ID: R8M28

Calculation Name: 1TIJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TIJ

Chain ID: A

ChEMBL ID:

UniProt ID: P01034

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	112
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-673282.790763
FMO2-HF: Nuclear repulsion	627368.342358
FMO2-HF: Total energy	-45914.448405
FMO2-MP2: Total energy	-46044.391656

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:7:PRO)

Summations of interaction energy for fragment #1(A:7:PRO)

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.
-2.737	0.336	0.478	-1.27	-2.279	0

Interaction energy analysis for fragmet #1(A:7:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.010

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	9	LEU	0	0.009	0.002	3.878	-1.337	0.686	-0.016	-0.970	-1.037
4	A	10	VAL	0	0.052	0.029	5.397	-0.118	-0.018	-0.001	-0.003	-0.095
5	A	11	GLY	0	0.024	0.012	8.672	-0.072	-0.072	0.000	0.000	0.000
6	A	12	GLY	0	0.035	0.023	10.518	0.019	0.019	0.000	0.000	0.000
7	A	13	PRO	0	-0.010	0.012	11.438	-0.024	-0.024	0.000	0.000	0.000
8	A	14	MET	0	0.010	0.003	7.589	-0.005	-0.005	0.000	0.000	0.000
9	A	15	ASP	-1	-0.773	-0.866	13.174	-0.059	-0.059	0.000	0.000	0.000
10	A	16	ALA	0	-0.041	-0.016	13.338	-0.022	-0.022	0.000	0.000	0.000
11	A	17	SER	0	0.044	0.024	14.722	0.018	0.018	0.000	0.000	0.000
12	A	18	VAL	0	0.039	0.000	16.852	-0.004	-0.004	0.000	0.000	0.000
13	A	19	GLU	-1	-0.840	-0.911	18.840	-0.077	-0.077	0.000	0.000	0.000
14	A	20	GLU	-1	-0.826	-0.904	12.021	-0.176	-0.176	0.000	0.000	0.000
15	A	21	GLU	-1	-0.799	-0.878	14.965	-0.107	-0.107	0.000	0.000	0.000
16	A	22	GLY	0	0.001	-0.002	12.927	0.010	0.010	0.000	0.000	0.000
17	A	23	VAL	0	-0.002	-0.001	13.930	0.015	0.015	0.000	0.000	0.000
18	A	24	ARG	1	0.856	0.930	16.310	0.093	0.093	0.000	0.000	0.000
19	A	25	ARG	1	0.901	0.924	15.686	0.092	0.092	0.000	0.000	0.000
20	A	26	ALA	0	-0.019	-0.003	15.570	0.008	0.008	0.000	0.000	0.000
21	A	27	LEU	0	-0.011	0.000	17.670	0.008	0.008	0.000	0.000	0.000
22	A	28	ASP	-1	-0.890	-0.950	21.064	-0.043	-0.043	0.000	0.000	0.000
23	A	29	PHE	0	-0.053	-0.021	18.783	0.004	0.004	0.000	0.000	0.000
24	A	30	ALA	0	0.004	0.004	20.799	0.004	0.004	0.000	0.000	0.000
25	A	31	VAL	0	-0.010	-0.008	22.512	0.003	0.003	0.000	0.000	0.000
26	A	32	GLY	0	0.012	0.017	24.962	0.002	0.002	0.000	0.000	0.000
27	A	33	GLU	-1	-0.827	-0.912	23.102	-0.010	-0.010	0.000	0.000	0.000
28	A	34	TYR	0	-0.018	-0.003	26.068	0.002	0.002	0.000	0.000	0.000
29	A	35	ASN	0	-0.026	-0.035	28.110	0.002	0.002	0.000	0.000	0.000
30	A	36	LYS	1	0.765	0.880	25.738	0.013	0.013	0.000	0.000	0.000
31	A	37	ALA	0	-0.018	-0.008	30.124	0.002	0.002	0.000	0.000	0.000
32	A	38	SER	0	-0.022	0.008	32.043	0.000	0.000	0.000	0.000	0.000
33	A	39	ASN	0	-0.036	-0.027	33.791	0.001	0.001	0.000	0.000	0.000
34	A	40	ASP	-1	-0.833	-0.918	37.277	-0.011	-0.011	0.000	0.000	0.000
35	A	41	MET	0	-0.042	-0.013	38.486	0.001	0.001	0.000	0.000	0.000
36	A	42	TYR	0	-0.076	-0.037	38.679	-0.001	-0.001	0.000	0.000	0.000
37	A	43	HIS	0	0.000	0.007	30.688	-0.002	-0.002	0.000	0.000	0.000
38	A	44	SER	0	0.035	0.017	32.176	0.000	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.880	0.912	29.660	0.026	0.026	0.000	0.000	0.000
40	A	46	ALA	0	0.021	0.011	26.325	0.001	0.001	0.000	0.000	0.000
41	A	47	LEU	0	0.009	0.019	28.410	-0.002	-0.002	0.000	0.000	0.000
42	A	48	GLN	0	0.005	-0.012	27.813	-0.003	-0.003	0.000	0.000	0.000
43	A	49	VAL	0	-0.008	-0.001	21.457	0.002	0.002	0.000	0.000	0.000
44	A	50	VAL	0	0.005	0.003	24.111	-0.003	-0.003	0.000	0.000	0.000
45	A	51	ARG	1	0.811	0.863	19.102	0.045	0.045	0.000	0.000	0.000
46	A	52	ALA	0	0.036	0.028	17.536	0.004	0.004	0.000	0.000	0.000
47	A	53	ARG	1	0.908	0.957	14.975	0.026	0.026	0.000	0.000	0.000
48	A	54	LYS	1	0.843	0.921	9.394	0.201	0.201	0.000	0.000	0.000
49	A	55	GLN	0	0.003	-0.018	9.387	-0.034	-0.034	0.000	0.000	0.000
50	A	56	ILE	0	-0.023	0.007	2.505	-0.857	-0.129	0.493	-0.264	-0.956
51	A	57	VAL	0	0.040	0.037	5.833	-0.024	-0.024	0.000	0.000	0.000
52	A	58	ALA	0	-0.013	-0.017	3.969	-0.063	0.159	0.002	-0.033	-0.191
53	A	59	GLY	0	0.053	0.012	5.678	-0.121	-0.121	0.000	0.000	0.000
54	A	60	VAL	0	-0.036	-0.007	6.443	-0.004	-0.004	0.000	0.000	0.000
55	A	61	ASN	0	0.015	0.009	8.583	-0.067	-0.067	0.000	0.000	0.000
56	A	62	TYR	0	0.014	0.014	11.012	0.036	0.036	0.000	0.000	0.000
57	A	63	PHE	0	0.019	-0.008	12.301	-0.028	-0.028	0.000	0.000	0.000
58	A	64	LEU	0	-0.022	-0.012	16.383	0.009	0.009	0.000	0.000	0.000
59	A	65	ASP	-1	-0.821	-0.878	19.474	0.073	0.073	0.000	0.000	0.000
60	A	66	VAL	0	-0.044	-0.038	22.825	0.004	0.004	0.000	0.000	0.000
61	A	67	GLU	-1	-0.804	-0.877	25.412	0.043	0.043	0.000	0.000	0.000
62	A	68	LEU	0	-0.023	-0.017	27.133	0.003	0.003	0.000	0.000	0.000
63	A	69	GLY	0	0.035	0.010	30.798	-0.004	-0.004	0.000	0.000	0.000
64	A	70	ARG	1	0.857	0.928	33.898	-0.031	-0.031	0.000	0.000	0.000
65	A	71	THR	0	0.050	0.027	33.816	-0.001	-0.001	0.000	0.000	0.000
66	A	72	THR	0	-0.015	-0.029	36.700	-0.001	-0.001	0.000	0.000	0.000
67	A	73	CYS	0	-0.071	0.001	34.278	-0.004	-0.004	0.000	0.000	0.000
68	A	74	THR	0	0.013	0.002	38.273	0.001	0.001	0.000	0.000	0.000
69	A	75	LYS	1	0.959	0.961	34.463	-0.042	-0.042	0.000	0.000	0.000
70	A	76	THR	0	-0.033	-0.011	36.819	0.001	0.001	0.000	0.000	0.000
71	A	77	GLN	0	0.041	0.016	38.060	-0.003	-0.003	0.000	0.000	0.000
72	A	78	PRO	0	0.009	0.001	37.338	0.002	0.002	0.000	0.000	0.000
73	A	79	ASN	0	-0.025	0.002	36.979	0.000	0.000	0.000	0.000	0.000
74	A	80	LEU	0	0.009	-0.015	32.947	-0.001	-0.001	0.000	0.000	0.000
75	A	81	ASP	-1	-0.853	-0.922	33.831	0.046	0.046	0.000	0.000	0.000
76	A	82	ASN	0	-0.051	-0.030	34.930	0.000	0.000	0.000	0.000	0.000
77	A	84	PRO	0	0.060	0.038	35.332	0.002	0.002	0.000	0.000	0.000
78	A	85	PHE	0	-0.006	0.003	31.585	0.000	0.000	0.000	0.000	0.000
79	A	86	HIS	0	-0.027	-0.017	37.711	-0.003	-0.003	0.000	0.000	0.000
80	A	87	ASP	-1	-0.777	-0.861	41.132	0.029	0.029	0.000	0.000	0.000
81	A	88	GLN	0	-0.035	-0.045	43.831	-0.002	-0.002	0.000	0.000	0.000
82	A	89	PRO	0	0.006	-0.016	45.251	0.001	0.001	0.000	0.000	0.000
83	A	90	HIS	0	0.023	0.018	45.477	0.001	0.001	0.000	0.000	0.000
84	A	91	LEU	0	0.000	0.006	43.950	0.000	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.818	0.917	40.966	-0.029	-0.029	0.000	0.000	0.000
86	A	93	ARG	1	0.859	0.911	33.908	-0.043	-0.043	0.000	0.000	0.000
87	A	94	LYS	1	0.842	0.912	34.581	-0.042	-0.042	0.000	0.000	0.000
88	A	95	ALA	0	-0.011	0.004	32.450	-0.002	-0.002	0.000	0.000	0.000
89	A	96	PHE	0	0.042	0.032	28.414	0.003	0.003	0.000	0.000	0.000
90	A	97	CYS	0	-0.076	-0.036	26.276	0.001	0.001	0.000	0.000	0.000
91	A	98	SER	0	0.055	0.020	22.729	0.002	0.002	0.000	0.000	0.000
92	A	99	PHE	0	-0.056	-0.040	20.867	-0.006	-0.006	0.000	0.000	0.000
93	A	100	GLN	0	0.019	0.010	14.839	-0.006	-0.006	0.000	0.000	0.000
94	A	101	ILE	0	-0.027	-0.029	15.897	-0.011	-0.011	0.000	0.000	0.000
95	A	102	TYR	0	0.008	0.035	10.207	0.041	0.041	0.000	0.000	0.000
96	A	103	ALA	0	0.031	0.001	11.528	-0.024	-0.024	0.000	0.000	0.000
97	A	104	VAL	0	0.004	0.008	9.868	0.059	0.059	0.000	0.000	0.000
98	A	105	PRO	0	-0.010	-0.014	8.003	-0.039	-0.039	0.000	0.000	0.000
99	A	106	TRP	0	-0.003	-0.010	9.487	-0.053	-0.053	0.000	0.000	0.000
100	A	107	GLN	0	0.002	0.001	11.359	-0.020	-0.020	0.000	0.000	0.000
101	A	108	GLY	0	0.006	0.017	13.674	-0.017	-0.017	0.000	0.000	0.000
102	A	109	THR	0	-0.008	0.007	14.771	-0.015	-0.015	0.000	0.000	0.000
103	A	110	MET	0	-0.027	-0.033	14.484	0.035	0.035	0.000	0.000	0.000
104	A	111	THR	0	-0.022	-0.004	16.401	-0.021	-0.021	0.000	0.000	0.000
105	A	112	LEU	0	0.037	0.017	17.887	0.011	0.011	0.000	0.000	0.000
106	A	113	SER	0	0.002	-0.003	17.034	-0.004	-0.004	0.000	0.000	0.000
107	A	114	LYS	1	0.881	0.932	19.029	-0.080	-0.080	0.000	0.000	0.000
108	A	115	SER	0	0.034	0.022	21.631	0.008	0.008	0.000	0.000	0.000
109	A	116	THR	0	-0.044	-0.017	24.373	-0.007	-0.007	0.000	0.000	0.000
110	A	118	GLN	0	0.037	0.025	29.700	-0.003	-0.003	0.000	0.000	0.000
111	A	119	ASP	-1	-0.838	-0.906	32.824	0.040	0.040	0.000	0.000	0.000
112	A	120	ALA	0	-0.047	-0.026	34.579	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:PRO)