FMO DATABASE

FMODB ID: 7MNZK

Calculation Name: 1B35-D-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B35

Chain ID: D

ChEMBL ID:

UniProt ID: P13418

Base Structure: X-ray

Registration Date: 2025-07-07

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	107
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-206502.773082
FMO2-HF: Nuclear repulsion	186200.285391
FMO2-HF: Total energy	-20302.487691
FMO2-MP2: Total energy	-20362.900664

3D Structure Molmil

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(D:1:ALA)

Summations of interaction energy for fragment #1(D:1:ALA)

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.
-16.875	-11.13	6.665	-6.259	-6.158	-0.044

Interaction energy analysis for fragmet #1(D:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.233 / q_NPA : 0.072

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].
4	D	2	ALA	0	-0.075	0.086	4.816	-0.060	0.138	-0.001	-0.094	-0.103	0.000
5	D	3	SER	0	0.028	-0.070	3.420	-4.156	-2.168	0.031	-1.112	-0.908	0.007
6	D	3	SER	0	-0.025	0.057	3.580	-0.256	-0.097	0.004	-0.058	-0.106	0.000
7	D	4	GLU	0	0.078	-0.122	2.991	-0.586	-0.159	0.038	-0.067	-0.399	0.000
8	D	4	GLU	-1	-0.916	-0.813	2.065	-9.590	-7.781	6.585	-4.536	-3.857	-0.052
9	D	5	LEU	0	0.052	-0.090	3.965	-0.046	0.297	0.000	-0.191	-0.152	0.001
10	D	5	LEU	0	-0.104	0.085	3.564	-0.215	0.019	0.008	-0.069	-0.173	0.000
11	D	6	LYS	0	0.149	-0.077	5.867	-0.010	-0.010	0.000	0.000	0.000	0.000
12	D	6	LYS	1	0.756	1.020	8.152	-0.173	-0.173	0.000	0.000	0.000	0.000
13	D	7	GLN	0	0.081	-0.126	7.851	-0.038	-0.038	0.000	0.000	0.000	0.000
14	D	7	GLN	0	-0.053	0.102	7.313	-0.019	-0.019	0.000	0.000	0.000	0.000
15	D	8	LEU	0	0.114	-0.071	8.284	0.056	0.056	0.000	0.000	0.000	0.000
16	D	8	LEU	0	-0.115	0.102	8.242	-0.039	-0.039	0.000	0.000	0.000	0.000
17	D	9	GLU	0	0.083	-0.101	9.915	-0.023	-0.023	0.000	0.000	0.000	0.000
18	D	9	GLU	-1	-0.972	-0.832	11.384	0.010	0.010	0.000	0.000	0.000	0.000
19	D	10	THR	0	-0.049	-0.096	12.283	-0.014	-0.014	0.000	0.000	0.000	0.000
20	D	10	THR	0	-0.092	0.029	12.465	0.037	0.037	0.000	0.000	0.000	0.000
21	D	11	ASN	0	0.098	-0.056	13.344	0.010	0.010	0.000	0.000	0.000	0.000
22	D	11	ASN	0	-0.107	0.057	12.375	0.022	0.022	0.000	0.000	0.000	0.000
23	D	12	ASN	0	0.160	-0.036	14.157	-0.014	-0.014	0.000	0.000	0.000	0.000
24	D	12	ASN	0	-0.175	0.052	16.090	0.017	0.017	0.000	0.000	0.000	0.000
25	D	13	SER	0	0.063	-0.133	13.150	-0.014	-0.014	0.000	0.000	0.000	0.000
26	D	13	SER	0	-0.018	0.078	15.144	-0.005	-0.005	0.000	0.000	0.000	0.000
27	D	14	PRO	0	-0.054	-0.077	10.210	0.023	0.023	0.000	0.000	0.000	0.000
28	D	15	SER	0	0.030	-0.007	11.274	0.034	0.034	0.000	0.000	0.000	0.000
29	D	15	SER	0	-0.027	0.094	15.434	0.005	0.005	0.000	0.000	0.000	0.000
30	D	16	THR	0	0.032	-0.028	12.672	-0.007	-0.007	0.000	0.000	0.000	0.000
31	D	16	THR	0	-0.062	0.047	11.369	0.037	0.037	0.000	0.000	0.000	0.000
32	D	17	ALA	0	0.069	-0.070	13.701	0.034	0.034	0.000	0.000	0.000	0.000
33	D	17	ALA	0	-0.107	0.054	16.646	0.004	0.004	0.000	0.000	0.000	0.000
34	D	18	LEU	0	0.092	-0.102	17.368	-0.026	-0.026	0.000	0.000	0.000	0.000
35	D	18	LEU	0	-0.074	0.112	21.802	0.001	0.001	0.000	0.000	0.000	0.000
36	D	19	GLY	0	-0.009	-0.108	20.664	0.003	0.003	0.000	0.000	0.000	0.000
37	D	20	GLN	0	0.072	0.004	22.302	0.010	0.010	0.000	0.000	0.000	0.000
38	D	20	GLN	0	-0.070	0.088	23.236	-0.002	-0.002	0.000	0.000	0.000	0.000
39	D	21	ILE	0	0.088	-0.091	24.591	-0.010	-0.010	0.000	0.000	0.000	0.000
40	D	21	ILE	0	-0.081	0.101	28.928	0.001	0.001	0.000	0.000	0.000	0.000
41	D	22	SER	0	0.054	-0.101	26.043	0.008	0.008	0.000	0.000	0.000	0.000
42	D	22	SER	0	-0.042	0.065	26.121	-0.004	-0.004	0.000	0.000	0.000	0.000
43	D	23	GLU	0	0.015	-0.112	27.025	-0.001	-0.001	0.000	0.000	0.000	0.000
44	D	23	GLU	-1	-0.935	-0.822	30.783	-0.019	-0.019	0.000	0.000	0.000	0.000
45	D	24	GLY	0	-0.039	-0.115	29.080	0.002	0.002	0.000	0.000	0.000	0.000
46	D	25	LEU	0	0.113	0.013	24.833	0.011	0.011	0.000	0.000	0.000	0.000
47	D	25	LEU	0	-0.099	0.112	21.612	-0.001	-0.001	0.000	0.000	0.000	0.000
48	D	26	THR	0	-0.015	-0.114	25.399	-0.011	-0.011	0.000	0.000	0.000	0.000
49	D	26	THR	0	-0.014	0.083	26.701	0.000	0.000	0.000	0.000	0.000	0.000
50	D	27	THR	0	-0.042	-0.098	21.549	0.014	0.014	0.000	0.000	0.000	0.000
51	D	27	THR	0	-0.006	0.091	20.066	-0.003	-0.003	0.000	0.000	0.000	0.000
52	D	28	LEU	0	0.143	-0.088	22.723	-0.005	-0.005	0.000	0.000	0.000	0.000
53	D	28	LEU	0	-0.092	0.101	26.820	0.000	0.000	0.000	0.000	0.000	0.000
54	D	29	SER	0	0.057	-0.071	25.280	-0.007	-0.007	0.000	0.000	0.000	0.000
55	D	29	SER	0	-0.047	0.056	25.673	0.001	0.001	0.000	0.000	0.000	0.000
56	D	30	HIS	0	0.048	-0.073	20.534	0.010	0.010	0.000	0.000	0.000	0.000
57	D	30	HIS	0	-0.052	0.087	16.107	0.008	0.008	0.000	0.000	0.000	0.000
58	D	31	ILE	0	0.057	-0.111	20.417	-0.021	-0.021	0.000	0.000	0.000	0.000
59	D	31	ILE	0	-0.078	0.115	20.421	0.000	0.000	0.000	0.000	0.000	0.000
60	D	32	PRO	0	-0.040	-0.113	15.183	0.025	0.025	0.000	0.000	0.000	0.000
61	D	33	VAL	0	0.120	0.007	15.377	-0.027	-0.027	0.000	0.000	0.000	0.000
62	D	33	VAL	0	-0.078	0.112	15.134	0.001	0.001	0.000	0.000	0.000	0.000
63	D	34	LEU	0	0.072	-0.110	12.952	0.015	0.015	0.000	0.000	0.000	0.000
64	D	34	LEU	0	-0.048	0.118	13.307	0.003	0.003	0.000	0.000	0.000	0.000
65	D	35	GLY	0	0.011	-0.085	11.286	0.020	0.020	0.000	0.000	0.000	0.000
66	D	36	ASN	0	0.037	0.011	10.108	-0.036	-0.036	0.000	0.000	0.000	0.000
67	D	36	ASN	0	-0.142	0.002	9.183	-0.075	-0.075	0.000	0.000	0.000	0.000
68	D	37	ILE	0	0.152	-0.052	8.406	0.152	0.152	0.000	0.000	0.000	0.000
69	D	37	ILE	0	-0.071	0.099	7.210	-0.031	-0.031	0.000	0.000	0.000	0.000
70	D	38	PHE	0	0.028	-0.115	4.464	0.934	0.961	-0.002	-0.004	-0.022	0.000
71	D	38	PHE	0	-0.063	0.114	3.366	-0.315	-0.090	0.007	-0.059	-0.173	0.000
72	D	39	SER	0	0.030	-0.094	4.305	-0.331	-0.212	-0.002	-0.015	-0.103	0.000
73	D	39	SER	0	-0.043	0.077	8.357	-0.039	-0.039	0.000	0.000	0.000	0.000
74	D	40	THR	0	0.013	-0.075	6.483	-0.293	-0.293	0.000	0.000	0.000	0.000
75	D	40	THR	0	-0.049	0.063	7.907	-0.179	-0.179	0.000	0.000	0.000	0.000
76	D	41	PRO	0	0.042	-0.073	4.174	1.367	1.527	-0.001	-0.045	-0.116	0.000
77	D	42	ALA	0	0.139	0.015	4.858	-1.438	-1.382	-0.002	-0.009	-0.046	0.000
78	D	42	ALA	0	-0.077	0.093	5.834	0.082	0.082	0.000	0.000	0.000	0.000
79	D	43	TRP	0	0.043	-0.090	6.884	-0.393	-0.393	0.000	0.000	0.000	0.000
80	D	43	TRP	0	-0.045	0.091	6.611	0.079	0.079	0.000	0.000	0.000	0.000
81	D	44	ILE	0	0.041	-0.112	9.256	-0.323	-0.323	0.000	0.000	0.000	0.000
82	D	44	ILE	0	-0.115	0.106	9.320	-0.022	-0.022	0.000	0.000	0.000	0.000
83	D	45	SER	0	0.051	-0.104	11.263	0.087	0.087	0.000	0.000	0.000	0.000
84	D	45	SER	0	-0.083	0.050	12.409	-0.018	-0.018	0.000	0.000	0.000	0.000
85	D	46	ALA	0	0.162	-0.067	13.745	-0.055	-0.055	0.000	0.000	0.000	0.000
86	D	46	ALA	0	-0.071	0.114	18.051	-0.010	-0.010	0.000	0.000	0.000	0.000
87	D	47	LYS	0	0.055	-0.108	16.188	-0.078	-0.078	0.000	0.000	0.000	0.000
88	D	47	LYS	1	0.872	1.067	13.038	-0.951	-0.951	0.000	0.000	0.000	0.000
89	D	48	ALA	0	0.136	-0.048	17.868	0.006	0.006	0.000	0.000	0.000	0.000
90	D	48	ALA	0	-0.066	0.093	21.529	-0.005	-0.005	0.000	0.000	0.000	0.000
91	D	49	ALA	0	0.135	-0.093	18.270	-0.035	-0.035	0.000	0.000	0.000	0.000
92	D	49	ALA	0	-0.106	0.089	17.424	0.006	0.006	0.000	0.000	0.000	0.000
93	D	50	ASP	0	0.040	-0.126	14.955	-0.070	-0.070	0.000	0.000	0.000	0.000
94	D	50	ASP	-1	-0.871	-0.792	13.826	0.779	0.779	0.000	0.000	0.000	0.000
95	D	51	LEU	0	0.110	-0.105	15.920	-0.030	-0.030	0.000	0.000	0.000	0.000
96	D	51	LEU	0	-0.075	0.120	17.720	-0.004	-0.004	0.000	0.000	0.000	0.000
97	D	52	ALA	0	0.125	-0.052	18.527	-0.038	-0.038	0.000	0.000	0.000	0.000
98	D	52	ALA	0	-0.080	0.089	20.306	-0.002	-0.002	0.000	0.000	0.000	0.000
99	D	53	LYS	0	0.033	-0.124	16.300	-0.039	-0.039	0.000	0.000	0.000	0.000
100	D	53	LYS	1	0.843	1.008	13.502	-0.451	-0.451	0.000	0.000	0.000	0.000
101	D	54	LEU	0	0.055	-0.055	16.037	-0.057	-0.057	0.000	0.000	0.000	0.000
102	D	54	LEU	0	-0.107	0.098	14.607	0.010	0.010	0.000	0.000	0.000	0.000
103	D	55	PHE	0	0.033	-0.102	16.884	-0.037	-0.037	0.000	0.000	0.000	0.000
104	D	55	PHE	0	-0.155	0.060	20.195	-0.001	-0.001	0.000	0.000	0.000	0.000
105	D	56	GLY	0	0.031	-0.102	19.120	-0.018	-0.018	0.000	0.000	0.000	0.000
106	D	57	PHE	0	-0.056	-0.010	20.086	-0.025	-0.025	0.000	0.000	0.000	0.000
107	D	57	PHE	0	-0.029	-0.005	22.014	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:ALA)